CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-384.894288
Energy at 298.15K	-384.902601
HF Energy	-384.894288
Nuclear repulsion energy	403.105109

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3091	6.20
2	A	3227	3085	12.41
3	A	3213	3072	15.64
4	A	3205	3064	1.40
5	A	3196	3055	1.89
6	A	3174	3034	10.38
7	A	3129	2991	6.44
8	A	3059	2925	2.28
9	A	1811	1732	196.46
10	A	1677	1604	18.06
11	A	1657	1584	6.04
12	A	1542	1474	0.24
13	A	1499	1433	18.85
14	A	1481	1416	10.72
15	A	1468	1403	9.90
16	A	1395	1334	65.88
17	A	1354	1294	2.16
18	A	1341	1282	5.88
19	A	1290	1234	160.20
20	A	1210	1157	16.45
21	A	1189	1137	1.50
22	A	1115	1066	6.88
23	A	1104	1056	1.17
24	A	1057	1011	7.27
25	A	1057	1011	0.84
26	A	1035	990	0.15
27	A	1030	985	0.86
28	A	1015	970	0.00
29	A	968	925	26.94
30	A	962	920	3.49
31	A	878	840	0.40
32	A	784	750	27.07
33	A	750	717	1.00
34	A	713	682	43.87
35	A	637	609	0.88
36	A	608	581	13.02
37	A	603	577	25.87
38	A	470	449	0.76
39	A	435	416	0.29
40	A	417	399	0.03
41	A	367	351	0.73
42	A	218	209	5.22
43	A	152	146	0.07
44	A	101	97	0.16
45	A	65	62	3.58

Unscaled Zero Point Vibrational Energy (zpe) 30446.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 29107.2 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 wB97X-D/cc-pVTZ

A	B	C
0.12444	0.04089	0.03095

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.473	0.846	0.702
C2	1.701	-0.144	-0.127
C3	0.206	-0.053	-0.056
O4	2.241	-1.014	-0.766
C5	-0.449	1.145	-0.317
C6	-0.535	-1.186	0.255
C7	-1.832	1.206	-0.275
C8	-1.916	-1.117	0.321
C9	-2.567	0.077	0.053
H10	3.543	0.687	0.590
H11	2.227	1.869	0.409
H12	2.196	0.743	1.752
H13	0.120	2.029	-0.572
H14	-0.025	-2.122	0.439
H15	-2.337	2.136	-0.493
H16	-2.487	-2.000	0.571
H17	-3.646	0.129	0.098

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5051	2.5547	2.3810	3.1094	3.6578	4.4296	4.8238	5.1392	1.0875	1.0916	1.0916	2.9258	3.8881	5.1219	5.7208	6.1903
C2	1.5051		1.4997	1.2068	2.5139	2.4960	3.7851	3.7724	4.2769	2.1452	2.1489	2.1369	2.7238	2.6847	4.6520	4.6339	5.3581
C3	2.5547	1.4997		2.3601	1.3900	1.3885	2.4055	2.4033	2.7774	3.4796	2.8284	2.8047	2.1468	2.1389	3.3842	3.3816	3.8585
O4	2.3810	1.2068	2.3601		3.4784	2.9629	4.6648	4.2985	4.9976	2.5359	3.1132	3.0713	3.7142	2.7950	5.5643	5.0119	6.0585
C5	3.1094	2.5139	1.3900	3.4784		2.4014	1.3850	2.7700	2.3997	4.1199	2.8666	3.3823	1.0819	3.3791	2.1400	3.8512	3.3793
C6	3.6578	2.4960	1.3885	2.9629	2.4014		2.7722	1.3849	2.4011	4.5005	4.1215	3.6634	3.3834	1.0812	3.8533	2.1388	3.3809
C7	4.4296	3.7851	2.4055	4.6648	1.3850	2.7722		2.3992	1.3856	5.4695	4.1701	4.5332	2.1391	3.8532	1.0811	3.3799	2.1416
C8	4.8238	3.7724	2.4033	4.2985	2.7700	1.3849	2.3992		1.3858	5.7565	5.1083	4.7350	3.8519	2.1453	3.3798	1.0813	2.1428
C9	5.1392	4.2769	2.7774	4.9976	2.3997	2.4011	1.3856	1.3858		6.1637	5.1302	5.1000	3.3785	3.3831	2.1426	2.1428	1.0812
H10	1.0875	2.1452	3.4796	2.5359	4.1199	4.5005	5.4695	5.7565	6.1637		1.7777	1.7802	3.8564	4.5436	6.1527	6.6024	7.2274
H11	1.0916	2.1489	2.8284	3.1132	2.8666	4.1215	4.1701	5.1083	5.1302	1.7777		1.7528	2.3305	4.5822	4.6608	6.1012	6.1333
H12	1.0916	2.1369	2.8047	3.0713	3.3823	3.6634	4.5332	4.7350	5.1000	1.7802	1.7528		3.3714	3.8553	5.2471	5.5544	6.1021
H13	2.9258	2.7238	2.1468	3.7142	1.0819	3.3834	2.1391	3.8519	3.3785	3.8564	2.3305	3.3714		4.2740	2.4607	4.9331	4.2702
H14	3.8881	2.6847	2.1389	2.7950	3.3791	1.0812	3.8532	2.1453	3.3831	4.5436	4.5822	3.8553	4.2740		4.9343	2.4691	4.2769
H15	5.1219	4.6520	3.3842	5.5643	2.1400	3.8533	1.0811	3.3798	2.1426	6.1527	4.6608	5.2471	2.4607	4.9343		4.2741	2.4679
H16	5.7208	4.6339	3.3816	5.0119	3.8512	2.1388	3.3799	1.0813	2.1428	6.6024	6.1012	5.5544	4.9331	2.4691	4.2741		2.4697
H17	6.1903	5.3581	3.8585	6.0585	3.3793	3.3809	2.1416	2.1428	1.0812	7.2274	6.1333	6.1021	4.2702	4.2769	2.4679	2.4697

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.472	C1	C2	O4	122.417
C2	C1	H10	110.642	C2	C1	H11	110.689
C2	C1	H12	109.728	C2	C3	C5	120.862
C2	C3	C6	119.536	C3	C2	O4	121.007
C3	C5	C7	120.187	C3	C5	H13	120.052
C3	C6	C8	120.118	C3	C6	H14	119.482
C5	C3	C6	119.596	C5	C7	C9	120.025
C5	C7	H15	119.892	C6	C8	C9	120.133
C6	C8	H16	119.784	C7	C5	H13	119.750
C7	C9	C8	119.923	C7	C9	H17	119.988
C8	C6	H14	120.399	C8	C9	H17	120.088
C9	C7	H15	120.082	C9	C8	H16	120.080
H10	C1	H11	109.333	H10	C1	H12	109.561
H11	C1	H12	106.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	C	0.252
3	C	-0.005
4	O	-0.289
5	C	-0.144
6	C	-0.115
7	C	-0.121
8	C	-0.113
9	C	-0.106
10	H	0.112
11	H	0.097
12	H	0.097
13	H	0.124
14	H	0.138
15	H	0.115
16	H	0.119
17	H	0.120

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

	x	y	z	Total
	-1.799	2.442	0.002	3.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.517	6.470	0.005
y	6.470	-50.334	-0.005
z	0.005	-0.005	-54.909

Traceless
	x	y	z
x	2.105	6.470	0.005
y	6.470	2.379	-0.005
z	0.005	-0.005	-4.483

Polar
3z²-r²	-8.966
x²-y²	-0.183
xy	6.470
xz	0.005
yz	-0.005

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

	x	y	z
x	17.881	-0.083	0.001
y	-0.083	14.576	-0.001
z	0.001	-0.001	7.320

<r²> (average value of r²) Å²

<r²>	342.679
(<r²>)^1/2	18.512

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-384.894266
Energy at 298.15K	-384.902691
HF Energy	-384.894266
Nuclear repulsion energy	403.118333

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3093	4.69
2	A'	3228	3086	12.24
3	A'	3214	3073	16.56
4	A'	3208	3067	3.70
5	A'	3195	3054	1.12
6	A'	3181	3041	10.53
7	A'	3066	2931	2.29
8	A'	1810	1730	196.72
9	A'	1679	1605	17.96
10	A'	1660	1587	5.91
11	A'	1548	1480	0.06
12	A'	1500	1434	19.18
13	A'	1476	1411	10.02
14	A'	1393	1332	65.11
15	A'	1369	1309	0.41
16	A'	1341	1282	5.09
17	A'	1291	1234	169.20
18	A'	1225	1171	9.66
19	A'	1192	1139	0.73
20	A'	1127	1078	5.79
21	A'	1106	1058	3.09
22	A'	1063	1016	6.09
23	A'	1030	985	0.73
24	A'	964	922	26.35
25	A'	749	717	0.89
26	A'	637	609	1.14
27	A'	601	575	26.45
28	A'	468	448	0.61
29	A'	373	356	0.74
30	A'	233	223	5.34
31	A"	3135	2997	6.59
32	A"	1479	1414	10.61
33	A"	1058	1011	0.51
34	A"	1035	990	0.61
35	A"	1024	979	0.60
36	A"	962	920	2.73
37	A"	878	839	0.00
38	A"	786	752	29.27
39	A"	715	683	42.45
40	A"	607	580	12.45
41	A"	433	414	0.28
42	A"	418	399	0.01
43	A"	166	159	0.26
44	A"	149	142	0.05
45	A"	54	51	3.47

Unscaled Zero Point Vibrational Energy (zpe) 30530.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 29187.0 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 wB97X-D/cc-pVTZ

A	B	C
0.12441	0.04090	0.03096

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.754	2.107	0.000
C2	0.303	1.679	0.000
C3	0.000	0.211	0.000
O4	-0.585	2.496	0.000
C5	1.001	-0.755	0.000
C6	-1.334	-0.191	0.000
C7	0.677	-2.103	0.000
C8	-1.658	-1.535	0.000
C9	-0.653	-2.493	0.000
H10	1.796	3.192	0.000
H11	2.270	1.721	0.880
H12	2.270	1.721	-0.880
H13	2.043	-0.462	0.000
H14	-2.102	0.569	0.000
H15	1.461	-2.847	0.000
H16	-2.696	-1.839	0.000
H17	-0.906	-3.545	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5129	2.5835	2.3715	2.9591	3.8494	4.3454	4.9911	5.1921	1.0860	1.0907	1.0907	2.5852	4.1517	4.9625	5.9482	6.2471
C2	1.5129		1.4997	1.2063	2.5322	2.4856	3.8004	3.7656	4.2808	2.1252	2.1550	2.1550	2.7589	2.6490	4.6720	4.6236	5.3626
C3	2.5835	1.4997		2.3586	1.3909	1.3929	2.4102	2.4077	2.7816	3.4806	2.8648	2.8648	2.1507	2.1324	3.3887	3.3870	3.8635
O4	2.3715	1.2063	2.3586		3.6167	2.7890	4.7682	4.1710	4.9893	2.4807	3.0863	3.0863	3.9563	2.4519	5.7209	4.8217	6.0491
C5	2.9591	2.5322	1.3909	3.6167		2.4021	1.3866	2.7718	2.3999	4.0260	2.9174	2.9174	1.0817	3.3740	2.1421	3.8533	3.3803
C6	3.8494	2.4856	1.3929	2.7890	2.4021		2.7741	1.3825	2.4008	4.6087	4.1731	4.1731	3.3873	1.0810	3.8555	2.1385	3.3810
C7	4.3454	3.8004	2.4102	4.7682	1.3866	2.7741		2.4030	1.3858	5.4118	4.2345	4.2345	2.1349	3.8549	1.0814	3.3830	2.1417
C8	4.9911	3.7656	2.4077	4.1710	2.7718	1.3825	2.4030		1.3890	5.8546	5.1773	5.1773	3.8534	2.1506	3.3841	1.0815	2.1460
C9	5.1921	4.2808	2.7816	4.9893	2.3999	2.4008	1.3858	1.3890		6.1904	5.2034	5.2034	3.3753	3.3881	2.1435	2.1452	1.0819
H10	1.0860	2.1252	3.4806	2.4807	4.0260	4.6087	5.4118	5.8546	6.1904		1.7790	1.7790	3.6626	4.6981	6.0483	6.7450	7.2590
H11	1.0907	2.1550	2.8648	3.0863	2.9174	4.1731	4.2345	5.1773	5.2034	1.7790		1.7605	2.3645	4.6058	4.7213	6.1733	6.2122
H12	1.0907	2.1550	2.8648	3.0863	2.9174	4.1731	4.2345	5.1773	5.2034	1.7790	1.7605		2.3645	4.6058	4.7213	6.1733	6.2122
H13	2.5852	2.7589	2.1507	3.9563	1.0817	3.3873	2.1349	3.8534	3.3753	3.6626	2.3645	2.3645		4.2711	2.4547	4.9350	4.2665
H14	4.1517	2.6490	2.1324	2.4519	3.3740	1.0810	3.8549	2.1506	3.3881	4.6981	4.6058	4.6058	4.2711		4.9363	2.4809	4.2845
H15	4.9625	4.6720	3.3887	5.7209	2.1421	3.8555	1.0814	3.3841	2.1435	6.0483	4.7213	4.7213	2.4547	4.9363		4.2776	2.4685
H16	5.9482	4.6236	3.3870	4.8217	3.8533	2.1385	3.3830	1.0815	2.1452	6.7450	6.1733	6.1733	4.9350	2.4809	4.2776		2.4721
H17	6.2471	5.3626	3.8635	6.0491	3.3803	3.3810	2.1417	2.1460	1.0819	7.2590	6.2122	6.2122	4.2665	4.2845	2.4685	2.4721

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.084	C1	C2	O4	121.003
C2	C1	H10	108.602	C2	C1	H11	110.680
C2	C1	H12	110.680	C2	C3	C5	122.282
C2	C3	C6	118.427	C3	C2	O4	120.913
C3	C5	C7	120.403	C3	C5	H13	120.357
C3	C6	C8	120.341	C3	C6	H14	118.535
C5	C3	C6	119.290	C5	C7	C9	119.919
C5	C7	H15	119.943	C6	C8	C9	120.048
C6	C8	H16	119.930	C7	C5	H13	119.240
C7	C9	C8	119.998	C7	C9	H17	119.933
C8	C6	H14	121.124	C8	C9	H17	120.069
C9	C7	H15	120.138	C9	C8	H16	120.022
H10	C1	H11	109.629	H10	C1	H12	109.629
H11	C1	H12	107.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	C	0.252
3	C	-0.005
4	O	-0.289
5	C	-0.144
6	C	-0.114
7	C	-0.121
8	C	-0.113
9	C	-0.106
10	H	0.112
11	H	0.096
12	H	0.096
13	H	0.124
14	H	0.137
15	H	0.115
16	H	0.120
17	H	0.120

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

	x	y	z	Total
	1.833	-2.417	0.000	3.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.840	5.383	0.000
y	5.383	-54.019	0.000
z	0.000	0.000	-54.908

Traceless
	x	y	z
x	7.624	5.383	0.000
y	5.383	-3.146	0.000
z	0.000	0.000	-4.478

Polar
3z²-r²	-8.956
x²-y²	7.179
xy	5.383
xz	0.000
yz	0.000

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

	x	y	z
x	14.805	0.826	0.000
y	0.826	17.658	0.000
z	0.000	0.000	7.322

<r²> (average value of r²) Å²

<r²>	342.631
(<r²>)^1/2	18.510

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)