CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-576.841196
Energy at 298.15K
HF Energy	-576.841196
Nuclear repulsion energy	769.381660

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3182	6.01
2	A₁	3222	3101	0.01
3	A₁	3194	3075	4.40
4	A₁	3182	3063	24.79
5	A₁	3171	3052	0.19
6	A₁	1695	1632	118.44
7	A₁	1640	1579	14.94
8	A₁	1620	1559	31.03
9	A₁	1532	1475	1.06
10	A₁	1481	1426	4.22
11	A₁	1374	1322	1.93
12	A₁	1339	1289	3.36
13	A₁	1230	1184	0.17
14	A₁	1188	1144	0.28
15	A₁	1145	1102	10.92
16	A₁	1128	1085	3.63
17	A₁	1057	1018	0.03
18	A₁	1025	987	0.17
19	A₁	724	697	0.05
20	A₁	639	615	0.10
21	A₁	546	526	0.82
22	A₁	293	282	0.04
23	A₁	156	150	1.00
24	A₂	1029	990	0.00
25	A₂	997	960	0.00
26	A₂	927	893	0.00
27	A₂	829	798	0.00
28	A₂	768	739	0.00
29	A₂	676	650	0.00
30	A₂	482	464	0.00
31	A₂	385	370	0.00
32	A₂	163	157	0.00
33	A₂	120i	115i	0.00
34	B₁	1030	992	0.57
35	B₁	1003	965	1.08
36	B₁	962	926	1.17
37	B₁	862	830	2.18
38	B₁	841	810	9.12
39	B₁	710	683	144.90
40	B₁	697	671	7.71
41	B₁	426	410	0.71
42	B₁	411	396	0.03
43	B₁	127	122	0.20
44	B₁	39i	38i	1.54
45	B₂	3260	3138	1.10
46	B₂	3221	3101	12.65
47	B₂	3194	3074	37.52
48	B₂	3182	3063	2.56
49	B₂	3171	3052	0.00
50	B₂	1639	1578	22.19
51	B₂	1616	1555	0.53
52	B₂	1523	1466	0.82
53	B₂	1477	1422	17.08
54	B₂	1349	1299	18.70
55	B₂	1324	1275	15.91
56	B₂	1257	1210	328.32
57	B₂	1198	1153	133.54
58	B₂	1186	1142	1.35
59	B₂	1103	1061	4.48
60	B₂	1051	1011	12.28
61	B₂	1020	982	9.22
62	B₂	938	903	84.43
63	B₂	657	632	36.95
64	B₂	633	609	0.00
65	B₂	441	425	4.19
66	B₂	251	242	4.92

Unscaled Zero Point Vibrational Energy (zpe) 41867.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 40302.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
0.06322	0.01289	0.01071

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.695
O2	0.000	1.917
C3	1.404	0.095
C4	-1.404	0.095
C5	2.398	1.089
C6	-2.398	1.089
C7	1.858	-1.233
C8	-1.858	-1.233
C9	3.749	0.788
C10	-3.749	0.788
C11	3.214	-1.542
C12	-3.214	-1.542
C13	4.167	-0.537
C14	-4.167	-0.537
H15	2.077	2.120
H16	-2.077	2.120
H17	1.193	-2.064
H18	-1.193	-2.064
H19	4.478	1.587
H20	-4.478	1.587
H21	3.524	-2.578
H22	-3.524	-2.578
H23	5.221	-0.781
H24	-5.221	-0.781

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.2223	1.5266	1.5266	2.4304	2.4304	2.6768	2.6768	3.7500	3.7500	3.9154	3.9154	4.3447	4.3447	2.5188	2.5188	3.0055	3.0055	4.5664	4.5664	4.8092	4.8092	5.4256	5.4256
O2	1.2223		2.3003	2.3003	2.5370	2.5370	3.6566	3.6566	3.9153	3.9153	4.7213	4.7213	4.8353	4.8353	2.0868	2.0868	4.1558	4.1558	4.4907	4.4907	5.7117	5.7117	5.8769	5.8769
C3	1.5266	2.3003		2.8076	1.4064	3.9299	1.4028	3.5213	2.4453	5.1990	2.4401	4.8991	2.8340	5.6060	2.1340	4.0269	2.1690	3.3768	3.4175	6.0685	3.4116	5.6058	3.9165	6.6825
C4	1.5266	2.3003	2.8076		3.9299	1.4064	3.5213	1.4028	5.1990	2.4453	4.8991	2.4401	5.6060	2.8340	4.0269	2.1340	3.3768	2.1690	6.0685	3.4175	5.6058	3.4116	6.6825	3.9165
C5	2.4304	2.5370	1.4064	3.9299		4.7963	2.3839	4.8480	1.3840	6.1544	2.7544	6.1982	2.4023	6.7631	1.0795	4.5922	3.3758	4.7790	2.1390	6.8946	3.8364	6.9656	3.3863	7.8454
C6	2.4304	2.5370	3.9299	1.4064	4.7963		4.8480	2.3839	6.1544	1.3840	6.1982	2.7544	6.7631	2.4023	4.5922	1.0795	4.7790	3.3758	6.8946	2.1390	6.9656	3.8364	7.8454	3.3863
C7	2.6768	3.6566	1.4028	3.5213	2.3839	4.8480		3.7155	2.7672	5.9594	1.3910	5.0812	2.4114	6.0643	3.3596	5.1691	1.0645	3.1619	3.8492	6.9351	2.1416	5.5471	3.3936	7.0932
C8	2.6768	3.6566	3.5213	1.4028	4.8480	2.3839	3.7155		5.9594	2.7672	5.0812	1.3910	6.0643	2.4114	5.1691	3.3596	3.1619	1.0645	6.9351	3.8492	5.5471	2.1416	7.0932	3.3936
C9	3.7500	3.9153	2.4453	5.1990	1.3840	6.1544	2.7672	5.9594		7.4978	2.3897	7.3421	1.3885	8.0254	2.1379	5.9762	3.8294	5.7054	1.0821	8.2661	3.3733	8.0137	2.1511	9.1061
C10	3.7500	3.9153	5.1990	2.4453	6.1544	1.3840	5.9594	2.7672	7.4978		7.3421	2.3897	8.0254	1.3885	5.9762	2.1379	5.7054	3.8294	8.2661	1.0821	8.0137	3.3733	9.1061	2.1511
C11	3.9154	4.7213	2.4401	4.8991	2.7544	6.1982	1.3910	5.0812	2.3897	7.3421		6.4280	1.3846	7.4487	3.8339	6.4342	2.0876	4.4378	3.3740	8.3042	1.0820	6.8170	2.1464	8.4693
C12	3.9154	4.7213	4.8991	2.4401	6.1982	2.7544	5.0812	1.3910	7.3421	2.3897	6.4280		7.4487	1.3846	6.4342	3.8339	4.4378	2.0876	8.3042	3.3740	6.8170	1.0820	8.4693	2.1464
C13	4.3447	4.8353	2.8340	5.6060	2.4023	6.7631	2.4114	6.0643	1.3885	8.0254	1.3846	7.4487		8.3331	3.3799	6.7851	3.3430	5.5728	2.1461	8.9020	2.1404	7.9566	1.0825	9.3908
C14	4.3447	4.8353	5.6060	2.8340	6.7631	2.4023	6.0643	2.4114	8.0254	1.3885	7.4487	1.3846	8.3331		6.7851	3.3799	5.5728	3.3430	8.9020	2.1461	7.9566	2.1404	9.3908	1.0825
H15	2.5188	2.0868	2.1340	4.0269	1.0795	4.5922	3.3596	5.1691	2.1379	5.9762	3.8339	6.4342	3.3799	6.7851		4.1538	4.2762	5.3099	2.4601	6.5770	4.9158	7.3102	4.2779	7.8533
H16	2.5188	2.0868	4.0269	2.1340	4.5922	1.0795	5.1691	3.3596	5.9762	2.1379	6.4342	3.8339	6.7851	3.3799	4.1538		5.3099	4.2762	6.5770	2.4601	7.3102	4.9158	7.8533	4.2779
H17	3.0055	4.1558	2.1690	3.3768	3.3758	4.7790	1.0645	3.1619	3.8294	5.7054	2.0876	4.4378	3.3430	5.5728	4.2762	5.3099		2.3858	4.9114	6.7447	2.3869	4.7445	4.2276	6.5410
H18	3.0055	4.1558	3.3768	2.1690	4.7790	3.3758	3.1619	1.0645	5.7054	3.8294	4.4378	2.0876	5.5728	3.3430	5.3099	4.2762	2.3858		6.7447	4.9114	4.7445	2.3869	6.5410	4.2276
H19	4.5664	4.4907	3.4175	6.0685	2.1390	6.8946	3.8492	6.9351	1.0821	8.2661	3.3740	8.3042	2.1461	8.9020	2.4601	6.5770	4.9114	6.7447		8.9570	4.2729	9.0211	2.4813	9.9843
H20	4.5664	4.4907	6.0685	3.4175	6.8946	2.1390	6.9351	3.8492	8.2661	1.0821	8.3042	3.3740	8.9020	2.1461	6.5770	2.4601	6.7447	4.9114	8.9570		9.0211	4.2729	9.9843	2.4813
H21	4.8092	5.7117	3.4116	5.6058	3.8364	6.9656	2.1416	5.5471	3.3733	8.0137	1.0820	6.8170	2.1404	7.9566	4.9158	7.3102	2.3869	4.7445	4.2729	9.0211		7.0474	2.4722	8.9276
H22	4.8092	5.7117	5.6058	3.4116	6.9656	3.8364	5.5471	2.1416	8.0137	3.3733	6.8170	1.0820	7.9566	2.1404	7.3102	4.9158	4.7445	2.3869	9.0211	4.2729	7.0474		8.9276	2.4722
H23	5.4256	5.8769	3.9165	6.6825	3.3863	7.8454	3.3936	7.0932	2.1511	9.1061	2.1464	8.4693	1.0825	9.3908	4.2779	7.8533	4.2276	6.5410	2.4813	9.9843	2.4722	8.9276		10.4422
H24	5.4256	5.8769	6.6825	3.9165	7.8454	3.3863	7.0932	3.3936	9.1061	2.1511	8.4693	2.1464	9.3908	1.0825	7.8533	4.2779	6.5410	4.2276	9.9843	2.4813	8.9276	2.4722	10.4422

picture of benzophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	111.855	C1	C3	C7	132.020
C1	C4	C6	111.855	C1	C4	C8	132.020
O2	C1	C3	113.139	O2	C1	C4	113.139
C3	C1	C4	133.721	C3	C5	C9	122.400
C3	C5	H15	117.691	C3	C7	C11	121.712
C3	C7	H17	122.471	C4	C6	C10	122.400
C4	C6	H16	117.691	C4	C8	C12	121.712
C4	C8	H18	122.471	C5	C3	C7	116.125
C5	C9	C13	120.100	C5	C9	H19	119.804
C6	C4	C8	116.125	C6	C10	C14	120.100
C6	C10	H20	119.804	C7	C11	C13	120.638
C7	C11	H21	119.462	C8	C12	C14	120.638
C8	C12	H22	119.462	C9	C5	H15	119.909
C9	C13	C11	119.025	C9	C13	H23	120.546
C10	C6	H16	119.909	C10	C14	C12	119.025
C10	C14	H24	120.546	C11	C7	H17	115.817
C11	C13	H23	120.429	C12	C8	H18	115.817
C12	C14	H24	120.429	C13	C9	H19	120.096
C13	C11	H21	119.900	C14	C10	H20	120.096
C14	C12	H22	119.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.338
2	O	-0.322
3	C	-0.034
4	C	-0.034
5	C	-0.104
6	C	-0.104
7	C	-0.165
8	C	-0.165
9	C	-0.134
10	C	-0.134
11	C	-0.130
12	C	-0.130
13	C	-0.100
14	C	-0.100
15	H	0.147
16	H	0.147
17	H	0.120
18	H	0.120
19	H	0.132
20	H	0.132
21	H	0.127
22	H	0.127
23	H	0.133
24	H	0.133

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.674	2.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-86.559	0.000	0.000
y	0.000	-65.263	0.000
z	0.000	0.000	-79.301

Traceless
	x	y	z
x	-14.277	0.000	0.000
y	0.000	17.667	0.000
z	0.000	0.000	-3.390

Polar
3z²-r²	-6.780
x²-y²	-21.296
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.425	0.000	0.000
y	0.000	33.688	0.000
z	0.000	0.000	23.404

<r²> (average value of r²) Å²

<r²>	914.935
(<r²>)^1/2	30.248

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-576.851382
Energy at 298.15K	-576.861674
HF Energy	-576.851382
Nuclear repulsion energy	776.051697

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3084	0.12
2	A	3201	3081	10.24
3	A	3191	3072	2.47
4	A	3180	3062	11.21
5	A	3170	3052	0.07
6	A	1715	1651	174.59
7	A	1639	1578	19.83
8	A	1619	1558	11.22
9	A	1525	1468	0.02
10	A	1482	1427	3.51
11	A	1359	1309	1.29
12	A	1334	1284	1.91
13	A	1207	1162	0.05
14	A	1186	1141	0.14
15	A	1169	1125	6.87
16	A	1108	1067	6.31
17	A	1051	1012	0.54
18	A	1023	984	0.01
19	A	1018	980	0.00
20	A	1004	967	0.32
21	A	961	925	0.22
22	A	871	839	0.56
23	A	784	755	14.96
24	A	734	707	2.70
25	A	715	689	12.22
26	A	635	611	0.07
27	A	575	554	0.16
28	A	449	433	1.58
29	A	423	407	0.00
30	A	288	277	0.04
31	A	212	204	0.01
32	A	91	88	0.64
33	A	60	58	0.16
34	B	3203	3083	14.79
35	B	3198	3079	5.14
36	B	3190	3071	33.90
37	B	3180	3061	3.78
38	B	3170	3052	0.17
39	B	1641	1580	21.32
40	B	1620	1560	2.39
41	B	1528	1471	0.73
42	B	1483	1427	22.76
43	B	1359	1308	12.37
44	B	1335	1285	33.83
45	B	1286	1238	278.28
46	B	1203	1158	28.64
47	B	1186	1141	0.12
48	B	1105	1064	4.07
49	B	1054	1014	3.67
50	B	1022	983	4.95
51	B	1018	980	1.43
52	B	1001	964	4.29
53	B	970	933	17.81
54	B	940	905	59.74
55	B	869	836	3.18
56	B	833	802	5.93
57	B	718	691	120.52
58	B	705	678	1.33
59	B	656	631	41.02
60	B	633	609	0.35
61	B	451	434	1.84
62	B	414	399	0.61
63	B	377	363	5.72
64	B	235	226	3.63
65	B	136	131	1.92
66	B	42	40	1.60

Unscaled Zero Point Vibrational Energy (zpe) 41970.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 40400.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
0.05728	0.01369	0.01175

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.249
O2	0.000	0.000	2.457
C3	-0.006	1.280	0.448
C4	0.006	-1.280	0.448
C5	1.105	2.122	0.469
C6	-1.105	-2.122	0.469
C7	-1.116	1.622	-0.322
C8	1.116	-1.622	-0.322
C9	1.109	3.290	-0.283
C10	-1.109	-3.290	-0.283
C11	-1.114	2.801	-1.060
C12	1.114	-2.801	-1.060
C13	0.000	3.629	-1.049
C14	0.000	-3.629	-1.049
H15	1.959	1.868	1.083
H16	-1.959	-1.868	1.083
H17	-1.984	0.978	-0.338
H18	1.984	-0.978	-0.338
H19	1.971	3.942	-0.262
H20	-1.971	-3.942	-0.262
H21	-1.980	3.064	-1.652
H22	1.980	-3.064	-1.652
H23	0.005	4.541	-1.632
H24	-0.005	-4.541	-1.632

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.2078	1.5101	1.5101	2.5159	2.5159	2.5190	2.5190	3.7946	3.7946	3.7970	3.7970	4.2959	4.2959	2.7125	2.7125	2.7229	2.7229	4.6597	4.6597	4.6614	4.6614	5.3778	5.3778
O2	1.2078		2.3822	2.3822	3.1101	3.1101	3.4058	3.4058	4.4225	4.4225	4.6319	4.6319	5.0464	5.0464	3.0364	3.0364	3.5648	3.5648	5.1790	5.1790	5.4951	5.4951	6.1105	6.1105
C3	1.5101	2.3822		2.5598	1.3942	3.5744	1.3931	3.2053	2.4118	4.7572	2.4111	4.4921	2.7859	5.1323	2.1478	3.7588	2.1498	3.1110	3.3918	5.6246	3.3897	5.2179	3.8678	6.1811
C4	1.5101	2.3822	2.5598		3.5744	1.3942	3.2053	1.3931	4.7572	2.4118	4.4921	2.4111	5.1323	2.7859	3.7588	2.1478	3.1110	2.1498	5.6246	3.3918	5.2179	3.3897	6.1811	3.8678
C5	2.5159	3.1101	1.3942	3.5744		4.7840	2.4098	3.8264	1.3894	5.8947	2.7792	5.1542	2.4084	6.0496	1.0817	5.0681	3.3917	3.3215	2.1450	6.8387	3.8611	5.6707	3.3878	7.0735
C6	2.5159	3.1101	3.5744	1.3942	4.7840		3.8264	2.4098	5.8947	1.3894	5.1542	2.7792	6.0496	2.4084	5.0681	1.0817	3.3215	3.3917	6.8387	2.1450	5.6707	3.8611	7.0735	3.3878
C7	2.5190	3.4058	1.3931	3.2053	2.4098	3.8264		3.9378	2.7805	4.9121	1.3905	5.0077	2.4088	5.4176	3.3897	3.8559	1.0815	4.0462	3.8623	5.6301	2.1438	5.7720	3.3899	6.3979
C8	2.5190	3.4058	3.2053	1.3931	3.8264	2.4098	3.9378		4.9121	2.7805	5.0077	1.3905	5.4176	2.4088	3.8559	3.3897	4.0462	1.0815	5.6301	3.8623	5.7720	2.1438	6.3979	3.3899
C9	3.7946	4.4225	2.4118	4.7572	1.3894	5.8947	2.7805	4.9121		6.9432	2.4051	6.1397	1.3900	7.0490	2.1465	6.1550	3.8620	4.3569	1.0819	7.8607	3.3866	6.5578	2.1455	8.0237
C10	3.7946	4.4225	4.7572	2.4118	5.8947	1.3894	4.9121	2.7805	6.9432		6.1397	2.4051	7.0490	1.3900	6.1550	2.1465	4.3569	3.8620	7.8607	1.0819	6.5578	3.3866	8.0237	2.1455
C11	3.7970	4.6319	2.4111	4.4921	2.7792	5.1542	1.3905	5.0077	2.4051	6.1397		6.0280	1.3885	6.5255	3.8607	5.2062	2.1449	4.9394	3.3853	6.8438	1.0819	6.6572	2.1467	7.4467
C12	3.7970	4.6319	4.4921	2.4111	5.1542	2.7792	5.0077	1.3905	6.1397	2.4051	6.0280		6.5255	1.3885	5.2062	3.8607	4.9394	2.1449	6.8438	3.3853	6.6572	1.0819	7.4467	2.1467
C13	4.2959	5.0464	2.7859	5.1323	2.4084	6.0496	2.4088	5.4176	1.3900	7.0490	1.3885	6.5255		7.2584	3.3888	6.2135	3.3871	5.0664	2.1457	7.8634	2.1459	7.0060	1.0819	8.1908
C14	4.2959	5.0464	5.1323	2.7859	6.0496	2.4084	5.4176	2.4088	7.0490	1.3900	6.5255	1.3885	7.2584		6.2135	3.3888	5.0664	3.3871	7.8634	2.1457	7.0060	2.1459	8.1908	1.0819
H15	2.7125	3.0364	2.1478	3.7588	1.0817	5.0681	3.3897	3.8559	2.1465	6.1550	3.8607	5.2062	3.3888	6.2135		5.4148	4.2853	3.1813	2.4716	7.1431	4.9426	5.6398	4.2812	7.2323
H16	2.7125	3.0364	3.7588	2.1478	5.0681	1.0817	3.8559	3.3897	6.1550	2.1465	5.2062	3.8607	6.2135	3.3888	5.4148		3.1813	4.2853	7.1431	2.4716	5.6398	4.9426	7.2323	4.2812
H17	2.7229	3.5648	2.1498	3.1110	3.3917	3.3215	1.0815	4.0462	3.8620	4.3569	2.1449	4.9394	3.3871	5.0664	4.2853	3.1813		4.4244	4.9438	4.9208	2.4654	5.8123	4.2809	6.0040
H18	2.7229	3.5648	3.1110	2.1498	3.3215	3.3917	4.0462	1.0815	4.3569	3.8620	4.9394	2.1449	5.0664	3.3871	3.1813	4.2853	4.4244		4.9208	4.9438	5.8123	2.4654	6.0040	4.2809
H19	4.6597	5.1790	3.3918	5.6246	2.1450	6.8387	3.8623	5.6301	1.0819	7.8607	3.3853	6.8438	2.1457	7.8634	2.4716	7.1431	4.9438	4.9208		8.8154	4.2803	7.1428	2.4699	8.8175
H20	4.6597	5.1790	5.6246	3.3918	6.8387	2.1450	5.6301	3.8623	7.8607	1.0819	6.8438	3.3853	7.8634	2.1457	7.1431	2.4716	4.9208	4.9438	8.8154		7.1428	4.2803	8.8175	2.4699
H21	4.6614	5.4951	3.3897	5.2179	3.8611	5.6707	2.1438	5.7720	3.3866	6.5578	1.0819	6.6572	2.1459	7.0060	4.9426	5.6398	2.4654	5.8123	4.2803	7.1428		7.2965	2.4747	7.8573
H22	4.6614	5.4951	5.2179	3.3897	5.6707	3.8611	5.7720	2.1438	6.5578	3.3866	6.6572	1.0819	7.0060	2.1459	5.6398	4.9426	5.8123	2.4654	7.1428	4.2803	7.2965		7.8573	2.4747
H23	5.3778	6.1105	3.8678	6.1811	3.3878	7.0735	3.3899	6.3979	2.1455	8.0237	2.1467	7.4467	1.0819	8.1908	4.2812	7.2323	4.2809	6.0040	2.4699	8.8175	2.4747	7.8573		9.0819
H24	5.3778	6.1105	6.1811	3.8678	7.0735	3.3878	6.3979	3.3899	8.0237	2.1455	7.4467	2.1467	8.1908	1.0819	7.2323	4.2812	6.0040	4.2809	8.8175	2.4699	7.8573	2.4747	9.0819

picture of benzophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	120.009	C1	C3	C7	120.322
C1	C4	C6	120.009	C1	C4	C8	120.322
O2	C1	C3	122.053	O2	C1	C4	122.053
C3	C1	C4	115.894	C3	C5	C9	120.098
C3	C5	H15	119.807	C3	C7	C11	120.035
C3	C7	H17	120.102	C4	C6	C10	120.098
C4	C6	H16	119.807	C4	C8	C12	120.035
C4	C8	H18	120.102	C5	C3	C7	119.668
C5	C9	C13	120.109	C5	C9	H19	119.935
C6	C4	C8	119.668	C6	C10	C14	120.109
C6	C10	H20	119.935	C7	C11	C13	120.179
C7	C11	H21	119.724	C8	C12	C14	120.179
C8	C12	H22	119.724	C9	C5	H15	120.091
C9	C13	C11	119.901	C9	C13	H23	119.928
C10	C6	H16	120.091	C10	C14	C12	119.901
C10	C14	H24	119.928	C11	C7	H17	119.859
C11	C13	H23	120.170	C12	C8	H18	119.859
C12	C14	H24	120.170	C13	C9	H19	119.952
C13	C11	H21	120.093	C14	C10	H20	119.952
C14	C12	H22	120.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.251
2	O	-0.305
3	C	0.034
4	C	0.034
5	C	-0.135
6	C	-0.135
7	C	-0.203
8	C	-0.203
9	C	-0.120
10	C	-0.120
11	C	-0.116
12	C	-0.116
13	C	-0.117
14	C	-0.117
15	H	0.141
16	H	0.141
17	H	0.150
18	H	0.150
19	H	0.132
20	H	0.132
21	H	0.131
22	H	0.131
23	H	0.132
24	H	0.132

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-3.061	3.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-82.373	2.734	0.000
y	2.734	-66.704	0.000
z	0.000	0.000	-84.092

Traceless
	x	y	z
x	-6.975	2.734	0.000
y	2.734	16.529	0.000
z	0.000	0.000	-9.553

Polar
3z²-r²	-19.107
x²-y²	-15.669
xy	2.734
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.247	1.782	0.000
y	1.782	31.544	0.000
z	0.000	0.000	21.709

<r²> (average value of r²) Å²

<r²>	863.770
(<r²>)^1/2	29.390

All results from a given calculation for C₆H₅COC₆H₅ (benzophenone)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C6H5COC6H5 (benzophenone)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₆H₅COC₆H₅ (benzophenone)