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 HF/Def2TZVPP

	hartrees
Energy at 0K	-573.178532
Energy at 298.15K
HF Energy	-573.178532
Nuclear repulsion energy	773.689056

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3175	6.06
2	A₁	3394	3077	0.09
3	A₁	3349	3035	4.82
4	A₁	3335	3023	31.85
5	A₁	3321	3010	0.10
6	A₁	1904	1726	216.86
7	A₁	1785	1618	4.93
8	A₁	1762	1597	14.05
9	A₁	1659	1504	0.18
10	A₁	1595	1446	8.65
11	A₁	1484	1345	1.12
12	A₁	1337	1212	3.55
13	A₁	1315	1192	0.01
14	A₁	1233	1118	0.11
15	A₁	1212	1099	16.29
16	A₁	1186	1075	3.41
17	A₁	1123	1017	0.01
18	A₁	1091	989	0.13
19	A₁	770	698	0.01
20	A₁	680	617	0.21
21	A₁	579	525	0.84
22	A₁	310	281	0.02
23	A₁	164	149	1.02
24	A₂	1133	1027	0.00
25	A₂	1107	1003	0.00
26	A₂	1026	930	0.00
27	A₂	922	836	0.00
28	A₂	835	757	0.00
29	A₂	735	666	0.00
30	A₂	522	473	0.00
31	A₂	426	386	0.00
32	A₂	184	167	0.00
33	A₂	120i	109i	0.00
34	B₁	1134	1028	0.20
35	B₁	1112	1008	1.12
36	B₁	1062	963	0.81
37	B₁	949	860	1.81
38	B₁	917	831	9.04
39	B₁	776	704	195.05
40	B₁	747	677	0.92
41	B₁	464	420	0.72
42	B₁	449	407	0.03
43	B₁	139	126	0.28
44	B₁	46i	42i	1.69
45	B₂	3429	3108	4.69
46	B₂	3394	3076	7.66
47	B₂	3348	3035	48.94
48	B₂	3335	3023	2.51
49	B₂	3321	3010	0.16
50	B₂	1782	1615	24.52
51	B₂	1755	1591	2.67
52	B₂	1650	1496	2.80
53	B₂	1591	1442	21.28
54	B₂	1450	1314	46.77
55	B₂	1358	1230	324.19
56	B₂	1326	1202	0.01
57	B₂	1286	1166	81.85
58	B₂	1206	1093	0.41
59	B₂	1169	1060	0.31
60	B₂	1116	1012	5.39
61	B₂	1086	984	7.17
62	B₂	994	901	97.66
63	B₂	699	634	48.69
64	B₂	674	611	0.00
65	B₂	471	427	7.27
66	B₂	270	245	3.94

Unscaled Zero Point Vibrational Energy (zpe) 44636.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 40458.1 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 HF/Def2TZVPP

A	B	C
0.06445	0.01295	0.01078

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.691
O2	0.000	1.895
C3	1.400	0.096
C4	-1.400	0.096
C5	2.389	1.088
C6	-2.389	1.088
C7	1.845	-1.224
C8	-1.845	-1.224
C9	3.734	0.785
C10	-3.734	0.785
C11	3.195	-1.535
C12	-3.195	-1.535
C13	4.144	-0.535
C14	-4.144	-0.535
H15	2.076	2.116
H16	-2.076	2.116
H17	1.180	-2.049
H18	-1.180	-2.049
H19	4.462	1.578
H20	-4.462	1.578
H21	3.502	-2.567
H22	-3.502	-2.567
H23	5.193	-0.781
H24	-5.193	-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		1.2033	1.5212	1.5212	2.4215	2.4215	2.6594	2.6594	3.7348	3.7348	3.8943	3.8943	4.3221	4.3221	2.5176	2.5176	2.9838	2.9838	4.5490	4.5490	4.7831	4.7831	5.3977	5.3977
O2	1.2033		2.2790	2.2790	2.5213	2.5213	3.6236	3.6236	3.8951	3.8951	4.6873	4.6873	4.8043	4.8043	2.0873	2.0873	4.1166	4.1166	4.4730	4.4730	5.6716	5.6716	5.8418	5.8418
C3	1.5212	2.2790		2.8001	1.4003	3.9164	1.3935	3.5032	2.4330	5.1796	2.4256	4.8761	2.8161	5.5802	2.1299	4.0200	2.1569	3.3555	3.4013	6.0461	3.3926	5.5784	3.8932	6.6512
C4	1.5212	2.2790	2.8001		3.9164	1.4003	3.5032	1.3935	5.1796	2.4330	4.8761	2.4256	5.5802	2.8161	4.0200	2.1299	3.3555	2.1569	6.0461	3.4013	5.5784	3.3926	6.6512	3.8932
C5	2.4215	2.5213	1.4003	3.9164		4.7776	2.3754	4.8237	1.3786	6.1299	2.7440	6.1692	2.3911	6.7317	1.0751	4.5813	3.3620	4.7515	2.1301	6.8680	3.8205	6.9321	3.3699	7.8088
C6	2.4215	2.5213	3.9164	1.4003	4.7776		4.8237	2.3754	6.1299	1.3786	6.1692	2.7440	6.7317	2.3911	4.5813	1.0751	4.7515	3.3620	6.8680	2.1301	6.9321	3.8205	7.8088	3.3699
C7	2.6594	3.6236	1.3935	3.5032	2.3754	4.8237		3.6893	2.7577	5.9290	1.3858	5.0493	2.4006	6.0284	3.3486	5.1505	1.0595	3.1350	3.8342	6.9009	2.1326	5.5122	3.3777	7.0517
C8	2.6594	3.6236	3.5032	1.3935	4.8237	2.3754	3.6893		5.9290	2.7577	5.0493	1.3858	6.0284	2.4006	5.1505	3.3486	3.1350	1.0595	6.9009	3.8342	5.5122	2.1326	7.0517	3.3777
C9	3.7348	3.8951	2.4330	5.1796	1.3786	6.1299	2.7577	5.9290		7.4672	2.3814	7.3068	1.3827	7.9878	2.1265	5.9598	3.8149	5.6722	1.0766	8.2337	3.3598	7.9739	2.1404	9.0630
C10	3.7348	3.8951	5.1796	2.4330	6.1299	1.3786	5.9290	2.7577	7.4672		7.3068	2.3814	7.9878	1.3827	5.9598	2.1265	5.6722	3.8149	8.2337	1.0766	7.9739	3.3598	9.0630	2.1404
C11	3.8943	4.6873	2.4256	4.8761	2.7440	6.1692	1.3858	5.0493	2.3814	7.3068		6.3903	1.3783	7.4072	3.8191	6.4119	2.0799	4.4051	3.3606	8.2654	1.0765	6.7758	2.1356	8.4221
C12	3.8943	4.6873	4.8761	2.4256	6.1692	2.7440	5.0493	1.3858	7.3068	2.3814	6.3903		7.4072	1.3783	6.4119	3.8191	4.4051	2.0799	8.2654	3.3606	6.7758	1.0765	8.4221	2.1356
C13	4.3221	4.8043	2.8161	5.5802	2.3911	6.7317	2.4006	6.0284	1.3827	7.9878	1.3783	7.4072		8.2886	3.3633	6.7616	3.3286	5.5352	2.1370	8.8617	2.1307	7.9111	1.0771	9.3406
C14	4.3221	4.8043	5.5802	2.8161	6.7317	2.3911	6.0284	2.4006	7.9878	1.3827	7.4072	1.3783	8.2886		6.7616	3.3633	5.5352	3.3286	8.8617	2.1370	7.9111	2.1307	9.3406	1.0771
H15	2.5176	2.0873	2.1299	4.0200	1.0751	4.5813	3.3486	5.1505	2.1265	5.9598	3.8191	6.4119	3.3633	6.7616		4.1511	4.2608	5.2867	2.4462	6.5595	4.8956	7.2827	4.2559	7.8247
H16	2.5176	2.0873	4.0200	2.1299	4.5813	1.0751	5.1505	3.3486	5.9598	2.1265	6.4119	3.8191	6.7616	3.3633	4.1511		5.2867	4.2608	6.5595	2.4462	7.2827	4.8956	7.8247	4.2559
H17	2.9838	4.1166	2.1569	3.3555	3.3620	4.7515	1.0595	3.1350	3.8149	5.6722	2.0799	4.4051	3.3286	5.5352	4.2608	5.2867		2.3597	4.8915	6.7070	2.3787	4.7100	4.2089	6.4980
H18	2.9838	4.1166	3.3555	2.1569	4.7515	3.3620	3.1350	1.0595	5.6722	3.8149	4.4051	2.0799	5.5352	3.3286	5.2867	4.2608	2.3597		6.7070	4.8915	4.7100	2.3787	6.4980	4.2089
H19	4.5490	4.4730	3.4013	6.0461	2.1301	6.8680	3.8342	6.9009	1.0766	8.2337	3.3606	8.2654	2.1370	8.8617	2.4462	6.5595	4.8915	6.7070		8.9235	4.2545	8.9774	2.4694	9.9388
H20	4.5490	4.4730	6.0461	3.4013	6.8680	2.1301	6.9009	3.8342	8.2337	1.0766	8.2654	3.3606	8.8617	2.1370	6.5595	2.4462	6.7070	4.8915	8.9235		8.9774	4.2545	9.9388	2.4694
H21	4.7831	5.6716	3.3926	5.5784	3.8205	6.9321	2.1326	5.5122	3.3598	7.9739	1.0765	6.7758	2.1307	7.9111	4.8956	7.2827	2.3787	4.7100	4.2545	8.9774		7.0031	2.4600	8.8762
H22	4.7831	5.6716	5.5784	3.3926	6.9321	3.8205	5.5122	2.1326	7.9739	3.3598	6.7758	1.0765	7.9111	2.1307	7.2827	4.8956	4.7100	2.3787	8.9774	4.2545	7.0031		8.8762	2.4600
H23	5.3977	5.8418	3.8932	6.6512	3.3699	7.8088	3.3777	7.0517	2.1404	9.0630	2.1356	8.4221	1.0771	9.3406	4.2559	7.8247	4.2089	6.4980	2.4694	9.9388	2.4600	8.8762		10.3862
H24	5.3977	5.8418	6.6512	3.8932	7.8088	3.3699	7.0517	3.3777	9.0630	2.1404	8.4221	2.1356	9.3406	1.0771	7.8247	4.2559	6.4980	4.2089	9.9388	2.4694	8.8762	2.4600	10.3862

picture of benzophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	111.895	C1	C3	C7	131.630
C1	C4	C6	111.895	C1	C4	C8	131.630
O2	C1	C3	113.024	O2	C1	C4	113.024
C3	C1	C4	133.951	C3	C5	C9	122.219
C3	C5	H15	118.142	C3	C7	C11	121.560
C3	C7	H17	122.530	C4	C6	C10	122.219
C4	C6	H16	118.142	C4	C8	C12	121.560
C4	C8	H18	122.530	C5	C3	C7	116.475
C5	C9	C13	119.979	C5	C9	H19	119.860
C6	C4	C8	116.475	C6	C10	C14	119.979
C6	C10	H20	119.860	C7	C11	C13	120.568
C7	C11	H21	119.492	C8	C12	C14	120.568
C8	C12	H22	119.492	C9	C5	H15	119.639
C9	C13	C11	119.200	C9	C13	H23	120.443
C10	C6	H16	119.639	C10	C14	C12	119.200
C10	C14	H24	120.443	C11	C7	H17	115.910
C11	C13	H23	120.357	C12	C8	H18	115.910
C12	C14	H24	120.357	C13	C9	H19	120.162
C13	C11	H21	119.940	C14	C10	H20	120.162
C14	C12	H22	119.940

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.473
2	O	-0.452
3	C	0.009
4	C	0.009
5	C	-0.058
6	C	-0.058
7	C	-0.150
8	C	-0.150
9	C	-0.132
10	C	-0.132
11	C	-0.118
12	C	-0.118
13	C	-0.044
14	C	-0.044
15	H	0.133
16	H	0.133
17	H	0.056
18	H	0.056
19	H	0.097
20	H	0.097
21	H	0.097
22	H	0.097
23	H	0.099
24	H	0.099

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	-2.772	2.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-88.080	0.000	0.000
y	0.000	-64.856	0.000
z	0.000	0.000	-78.981

Traceless
	x	y	z
x	-16.161	0.000	0.000
y	0.000	18.674	0.000
z	0.000	0.000	-2.513

Polar
3z²-r²	-5.027
x²-y²	-23.223
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	11.454	0.000	0.000
y	0.000	29.595	0.000
z	0.000	0.000	22.146

<r²> (average value of r²) Å²

<r²>	908.981
(<r²>)^1/2	30.149

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-573.190949
Energy at 298.15K	-573.201998
HF Energy	-573.190949
Nuclear repulsion energy	780.423156

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3049	0.81
2	A	3358	3043	11.39
3	A	3345	3032	3.44
4	A	3333	3021	14.02
5	A	3320	3009	0.17
6	A	1928	1748	275.77
7	A	1784	1617	5.52
8	A	1758	1594	5.11
9	A	1649	1495	1.51
10	A	1596	1447	6.05
11	A	1464	1327	0.45
12	A	1331	1206	2.15
13	A	1292	1171	0.03
14	A	1253	1135	2.48
15	A	1204	1091	11.47
16	A	1168	1059	0.03
17	A	1127	1021	0.01
18	A	1118	1014	0.03
19	A	1116	1012	0.55
20	A	1086	984	0.00
21	A	1064	965	0.55
22	A	961	871	0.31
23	A	855	775	25.08
24	A	783	709	5.14
25	A	770	698	10.91
26	A	676	613	0.10
27	A	617	560	0.30
28	A	483	438	1.83
29	A	461	418	0.01
30	A	304	276	0.03
31	A	230	208	0.02
32	A	97	88	0.65
33	A	63	57	0.19
34	B	3364	3049	10.14
35	B	3356	3042	5.80
36	B	3344	3031	52.62
37	B	3333	3021	5.75
38	B	3320	3009	0.00
39	B	1787	1620	21.14
40	B	1759	1595	4.48
41	B	1655	1500	0.10
42	B	1597	1447	29.11
43	B	1465	1328	28.91
44	B	1394	1263	273.72
45	B	1328	1204	3.85
46	B	1289	1168	16.89
47	B	1208	1095	4.05
48	B	1165	1056	0.16
49	B	1128	1022	0.46
50	B	1122	1017	0.66
51	B	1115	1010	2.61
52	B	1086	985	4.80
53	B	1072	972	5.47
54	B	1005	911	84.22
55	B	959	869	1.14
56	B	912	827	5.47
57	B	789	715	153.79
58	B	758	687	1.62
59	B	701	635	45.39
60	B	674	611	0.46
61	B	492	446	1.37
62	B	453	410	0.49
63	B	405	367	7.50
64	B	251	228	4.14
65	B	152	138	1.67
66	B	40	36	1.58

Unscaled Zero Point Vibrational Energy (zpe) 44716.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 40530.8 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 HF/Def2TZVPP

A	B	C
0.05795	0.01376	0.01190

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.237
O2	0.000	0.000	2.421
C3	0.716	1.066	0.449
C4	-0.716	-1.066	0.449
C5	2.098	1.084	0.411
C6	-2.098	-1.084	0.411
C7	0.000	2.011	-0.259
C8	0.000	-2.011	-0.259
C9	2.757	2.039	-0.335
C10	-2.757	-2.039	-0.335
C11	0.663	2.971	-0.996
C12	-0.663	-2.971	-0.996
C13	2.040	2.983	-1.040
C14	-2.040	-2.983	-1.040
H15	2.656	0.362	0.973
H16	-2.656	-0.362	0.973
H17	-1.071	2.007	-0.231
H18	1.071	-2.007	-0.231
H19	3.829	2.055	-0.357
H20	-3.829	-2.055	-0.357
H21	0.101	3.704	-1.542
H22	-0.101	-3.704	-1.542
H23	2.555	3.725	-1.617
H24	-2.555	-3.725	-1.617

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		1.1847	1.5071	1.5071	2.5018	2.5018	2.5061	2.5061	3.7718	3.7718	3.7750	3.7750	4.2706	4.2706	2.6939	2.6939	2.7071	2.7071	4.6280	4.6280	4.6312	4.6312	5.3428	5.3428
O2	1.1847		2.3542	2.3542	3.1016	3.1016	3.3509	3.3509	4.3992	4.3992	4.5764	4.5764	5.0034	5.0034	3.0473	3.0473	3.4942	3.4942	5.1572	5.1572	5.4254	5.4254	6.0589	6.0589
C3	1.5071	2.3542		2.5695	1.3820	3.5423	1.3807	3.2378	2.3922	4.7245	2.3912	4.5046	2.7637	5.1193	2.1293	3.7003	2.1313	3.1672	3.3632	5.5721	3.3610	5.2332	3.8359	6.1583
C4	1.5071	2.3542	2.5695		3.5423	1.3820	3.2378	1.3807	4.7245	2.3922	4.5046	2.3912	5.1193	2.7637	3.7003	2.1293	3.1672	2.1313	5.5721	3.3632	5.2332	3.3610	6.1583	3.8359
C5	2.5018	3.1016	1.3820	3.5423		4.7231	2.3891	3.7987	1.3787	5.8206	2.7565	5.1037	2.3895	5.9803	1.0721	5.0012	3.3625	3.3196	2.1274	6.7503	3.8287	5.6193	3.3605	6.9920
C6	2.5018	3.1016	3.5423	1.3820	4.7231		3.7987	2.3891	5.8206	1.3787	5.1037	2.7565	5.9803	2.3895	5.0012	1.0721	3.3196	3.3625	6.7503	2.1274	5.6193	3.8287	6.9920	3.3605
C7	2.5061	3.3509	1.3807	3.2378	2.3891	3.7987		4.0215	2.7582	4.8996	1.3798	5.0797	2.3904	5.4501	3.3603	3.7690	1.0718	4.1578	3.8303	5.5853	2.1264	5.8576	3.3627	6.4241
C8	2.5061	3.3509	3.2378	1.3807	3.7987	2.3891	4.0215		4.8996	2.7582	5.0797	1.3798	5.4501	2.3904	3.7690	3.3603	4.1578	1.0718	5.5853	3.8303	5.8576	2.1264	6.4241	3.3627
C9	3.7718	4.3992	2.3922	4.7245	1.3787	5.8206	2.7582	4.8996		6.8580	2.3861	6.1019	1.3792	6.9801	2.1284	6.0646	3.8299	4.3838	1.0721	7.7543	3.3588	6.5274	2.1282	7.9423
C10	3.7718	4.3992	4.7245	2.3922	5.8206	1.3787	4.8996	2.7582	6.8580		6.1019	2.3861	6.9801	1.3792	6.0646	2.1284	4.3838	3.8299	7.7543	1.0721	6.5274	3.3588	7.9423	2.1282
C11	3.7750	4.5764	2.3912	4.5046	2.7565	5.1037	1.3798	5.0797	2.3861	6.1019		6.0889	1.3780	6.5389	3.8285	5.0993	2.1265	5.0530	3.3577	6.7707	1.0722	6.7411	2.1293	7.4552
C12	3.7750	4.5764	4.5046	2.3912	5.1037	2.7565	5.0797	1.3798	6.1019	2.3861	6.0889		6.5389	1.3780	5.0993	3.8285	5.0530	2.1265	6.7707	3.3577	6.7411	1.0722	7.4552	2.1293
C13	4.2706	5.0034	2.7637	5.1193	2.3895	5.9803	2.3904	5.4501	1.3792	6.9801	1.3780	6.5389		7.2270	3.3609	6.1067	3.3594	5.1463	2.1281	7.7641	2.1282	7.0390	1.0722	8.1508
C14	4.2706	5.0034	5.1193	2.7637	5.9803	2.3895	5.4501	2.3904	6.9801	1.3792	6.5389	1.3780	7.2270		6.1067	3.3609	5.1463	3.3594	7.7641	2.1281	7.0390	2.1282	8.1508	1.0722
H15	2.6939	3.0473	2.1293	3.7003	1.0721	5.0012	3.3603	3.7690	2.1284	6.0646	3.8285	5.0993	3.3609	6.1067		5.3620	4.2484	3.0940	2.4505	7.0474	4.9007	5.5192	4.2457	7.1110
H16	2.6939	3.0473	3.7003	2.1293	5.0012	1.0721	3.7690	3.3603	6.0646	2.1284	5.0993	3.8285	6.1067	3.3609	5.3620		3.0940	4.2484	7.0474	2.4505	5.5192	4.9007	7.1110	4.2457
H17	2.7071	3.4942	2.1313	3.1672	3.3625	3.3196	1.0718	4.1578	3.8299	4.3838	2.1265	5.0530	3.3594	5.1463	4.2484	3.0940		4.5494	4.9020	4.9104	2.4442	5.9387	4.2452	6.0805
H18	2.7071	3.4942	3.1672	2.1313	3.3196	3.3625	4.1578	1.0718	4.3838	3.8299	5.0530	2.1265	5.1463	3.3594	3.0940	4.2484	4.5494		4.9104	4.9020	5.9387	2.4442	6.0805	4.2452
H19	4.6280	5.1572	3.3632	5.5721	2.1274	6.7503	3.8303	5.5853	1.0721	7.7543	3.3577	6.7707	2.1281	7.7641	2.4505	7.0474	4.9020	4.9104		8.6905	4.2448	7.0719	2.4502	8.7029
H20	4.6280	5.1572	5.5721	3.3632	6.7503	2.1274	5.5853	3.8303	7.7543	1.0721	6.7707	3.3577	7.7641	2.1281	7.0474	2.4505	4.9104	4.9020	8.6905		7.0719	4.2448	8.7029	2.4502
H21	4.6312	5.4254	3.3610	5.2332	3.8287	5.6193	2.1264	5.8576	3.3588	6.5274	1.0722	6.7411	2.1282	7.0390	4.9007	5.5192	2.4442	5.9387	4.2448	7.0719		7.4105	2.4543	7.8898
H22	4.6312	5.4254	5.2332	3.3610	5.6193	3.8287	5.8576	2.1264	6.5274	3.3588	6.7411	1.0722	7.0390	2.1282	5.5192	4.9007	5.9387	2.4442	7.0719	4.2448	7.4105		7.8898	2.4543
H23	5.3428	6.0589	3.8359	6.1583	3.3605	6.9920	3.3627	6.4241	2.1282	7.9423	2.1293	7.4552	1.0722	8.1508	4.2457	7.1110	4.2452	6.0805	2.4502	8.7029	2.4543	7.8898		9.0337
H24	5.3428	6.0589	6.1583	3.8359	6.9920	3.3605	6.4241	3.3627	7.9423	2.1282	7.4552	2.1293	8.1508	1.0722	7.1110	4.2457	6.0805	4.2452	8.7029	2.4502	7.8898	2.4543	9.0337

picture of benzophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	119.918	C1	C3	C7	120.353
C1	C4	C6	119.918	C1	C4	C8	120.353
O2	C1	C3	121.522	O2	C1	C4	121.522
C3	C1	C4	116.956	C3	C5	C9	120.117
C3	C5	H15	119.838	C3	C7	C11	120.042
C3	C7	H17	120.170	C4	C6	C10	120.117
C4	C6	H16	119.838	C4	C8	C12	120.042
C4	C8	H18	120.170	C5	C3	C7	119.715
C5	C9	C13	120.093	C5	C9	H19	119.944
C6	C4	C8	119.715	C6	C10	C14	120.093
C6	C10	H20	119.944	C7	C11	C13	120.172
C7	C11	H21	119.747	C8	C12	C14	120.172
C8	C12	H22	119.747	C9	C5	H15	120.041
C9	C13	C11	119.857	C9	C13	H23	119.965
C10	C6	H16	120.041	C10	C14	C12	119.857
C10	C14	H24	119.965	C11	C7	H17	119.786
C11	C13	H23	120.177	C12	C8	H18	119.786
C12	C14	H24	120.177	C13	C9	H19	119.959
C13	C11	H21	120.078	C14	C10	H20	119.959
C14	C12	H22	120.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.363
2	O	-0.427
3	C	0.094
4	C	0.094
5	C	-0.109
6	C	-0.109
7	C	-0.204
8	C	-0.204
9	C	-0.096
10	C	-0.096
11	C	-0.089
12	C	-0.089
13	C	-0.081
14	C	-0.081
15	H	0.114
16	H	0.114
17	H	0.108
18	H	0.108
19	H	0.099
20	H	0.099
21	H	0.099
22	H	0.099
23	H	0.098
24	H	0.098

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	-3.193	3.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-82.793	3.341	0.000
y	3.341	-66.584	0.000
z	0.000	0.000	-84.758

Traceless
	x	y	z
x	-7.122	3.341	0.000
y	3.341	17.192	0.000
z	0.000	0.000	-10.070

Polar
3z²-r²	-20.139
x²-y²	-16.209
xy	3.341
xz	0.000
yz	0.000

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

	x	y	z
x	14.252	1.773	0.000
y	1.773	27.991	0.000
z	0.000	0.000	20.374

<r²> (average value of r²) Å²

<r²>	856.206
(<r²>)^1/2	29.261

All results from a given calculation for C₆H₅COC₆H₅ (benzophenone)

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₆H₅COC₆H₅ (benzophenone)