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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-384.949351
Energy at 298.15K	-384.957650
HF Energy	-384.949351
Nuclear repulsion energy	401.047854

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3093	10.71
2	A	3197	3085	16.57
3	A	3189	3078	23.13
4	A	3179	3068	7.29
5	A	3169	3058	0.03
6	A	3157	3046	14.93
7	A	3101	2993	9.86
8	A	3036	2930	3.56
9	A	1755	1693	153.54
10	A	1635	1577	19.25
11	A	1617	1560	7.81
12	A	1518	1465	0.85
13	A	1491	1439	7.34
14	A	1481	1429	8.14
15	A	1475	1424	17.79
16	A	1386	1338	39.43
17	A	1360	1312	2.47
18	A	1333	1286	6.81
19	A	1278	1233	172.65
20	A	1197	1155	17.55
21	A	1180	1139	0.62
22	A	1103	1065	5.80
23	A	1086	1048	0.48
24	A	1046	1009	0.53
25	A	1043	1006	3.44
26	A	1009	973	0.70
27	A	1007	972	0.42
28	A	981	947	0.37
29	A	952	919	33.14
30	A	947	914	1.53
31	A	874	843	0.17
32	A	782	755	28.00
33	A	732	706	0.69
34	A	709	684	24.07
35	A	616	594	0.70
36	A	600	579	7.72
37	A	581	561	25.20
38	A	457	441	0.52
39	A	427	412	0.03
40	A	408	394	0.00
41	A	356	344	1.00
42	A	211	203	4.78
43	A	183	176	0.19
44	A	152	147	0.02
45	A	71	68	2.95

Unscaled Zero Point Vibrational Energy (zpe) 30134.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 29079.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.12286	0.04056	0.03067

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.487	0.869	0.684
C2	1.711	-0.149	-0.127
C3	0.210	-0.054	-0.053
O4	2.254	-1.043	-0.746
C5	-0.450	1.153	-0.314
C6	-0.540	-1.194	0.254
C7	-1.842	1.215	-0.276
C8	-1.930	-1.124	0.320
C9	-2.583	0.080	0.052
H10	3.563	0.713	0.574
H11	2.236	1.891	0.374
H12	2.214	0.789	1.743
H13	0.123	2.040	-0.568
H14	-0.028	-2.134	0.438
H15	-2.348	2.150	-0.496
H16	-2.504	-2.010	0.570
H17	-3.666	0.132	0.094

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5157	2.5659	2.3996	3.1154	3.6888	4.4482	4.8597	5.1703	1.0923	1.0966	1.0965	2.9203	3.9252	5.1397	5.7638	6.2258
C2	1.5157		1.5063	1.2158	2.5299	2.5112	3.8091	3.7959	4.3041	2.1589	2.1648	2.1518	2.7397	2.6993	4.6797	4.6608	5.3896
C3	2.5659	1.5063		2.3746	1.4002	1.3986	2.4231	2.4209	2.7980	3.4961	2.8411	2.8202	2.1580	2.1499	3.4057	3.4030	3.8835
O4	2.3996	1.2158	2.3746		3.5106	2.9717	4.7014	4.3188	5.0298	2.5567	3.1406	3.0911	3.7522	2.7935	5.6074	5.0314	6.0945
C5	3.1154	2.5299	1.4002	3.5106		2.4166	1.3939	2.7879	2.4154	4.1332	2.8697	3.3855	1.0859	3.3977	2.1518	3.8735	3.3989
C6	3.6888	2.5112	1.3986	2.9717	2.4166		2.7897	1.3936	2.4165	4.5354	4.1520	3.7059	3.4019	1.0852	3.8753	2.1506	3.4001
C7	4.4482	3.8091	2.4231	4.7014	1.3939	2.7897		2.4146	1.3946	5.4941	4.1849	4.5509	2.1509	3.8747	1.0856	3.3991	2.1535
C8	4.8597	3.7959	2.4209	4.3188	2.7879	1.3936	2.4146		1.3949	5.7971	5.1426	4.7808	3.8738	2.1566	3.3992	1.0856	2.1545
C9	5.1703	4.3041	2.7980	5.0298	2.4154	2.4165	1.3946	1.3949		6.2002	5.1585	5.1357	3.3980	3.4022	2.1542	2.1544	1.0855
H10	1.0923	2.1589	3.4961	2.5567	4.1332	4.5354	5.4941	5.7971	6.2002		1.7849	1.7868	3.8594	4.5844	6.1764	6.6501	7.2682
H11	1.0966	2.1648	2.8411	3.1406	2.8697	4.1520	4.1849	5.1426	5.1585	1.7849		1.7575	2.3187	4.6183	4.6736	6.1423	6.1655
H12	1.0965	2.1518	2.8202	3.0911	3.3855	3.7059	4.5509	4.7808	5.1357	1.7868	1.7575		3.3583	3.9079	5.2612	5.6101	6.1425
H13	2.9203	2.7397	2.1580	3.7522	1.0859	3.4019	2.1509	3.8738	3.3980	3.8594	2.3187	3.3583		4.2955	2.4746	4.9594	4.2936
H14	3.9252	2.6993	2.1499	2.7935	3.3977	1.0852	3.8747	2.1566	3.4022	4.5844	4.6183	3.9079	4.2955		4.9602	2.4827	4.2996
H15	5.1397	4.6797	3.4057	5.6074	2.1518	3.8753	1.0856	3.3992	2.1542	6.1764	4.6736	5.2612	2.4746	4.9602		4.2970	2.4815
H16	5.7638	4.6608	3.4030	5.0314	3.8735	2.1506	3.3991	1.0856	2.1544	6.6501	6.1423	5.6101	4.9594	2.4827	4.2970		2.4827
H17	6.2258	5.3896	3.8835	6.0945	3.3989	3.4001	2.1535	2.1545	1.0855	7.2682	6.1655	6.1425	4.2936	4.2996	2.4815	2.4827

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.223	C1	C2	O4	122.548
C2	C1	H10	110.705	C2	C1	H11	110.912
C2	C1	H12	109.888	C2	C3	C5	120.977
C2	C3	C6	119.603	C3	C2	O4	121.100
C3	C5	C7	120.270	C3	C5	H13	119.923
C3	C6	C8	120.230	C3	C6	H14	119.356
C5	C3	C6	119.407	C5	C7	C9	120.039
C5	C7	H15	119.895	C6	C8	C9	120.126
C6	C8	H16	119.812	C7	C5	H13	119.794
C7	C9	C8	119.905	C7	C9	H17	120.018
C8	C6	H14	120.414	C8	C9	H17	120.077
C9	C7	H15	120.065	C9	C8	H16	120.059
H10	C1	H11	109.267	H10	C1	H12	109.446
H11	C1	H12	106.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-384.949297
Energy at 298.15K	-384.957558
HF Energy	-384.949297
Nuclear repulsion energy	401.046449

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3092	10.16
2	A'	3197	3085	17.07
3	A'	3188	3076	23.91
4	A'	3178	3067	6.36
5	A'	3168	3057	0.14
6	A'	3155	3045	14.86
7	A'	3035	2928	3.55
8	A'	1755	1693	153.40
9	A'	1632	1575	19.07
10	A'	1616	1560	7.81
11	A'	1516	1463	0.71
12	A'	1480	1428	8.20
13	A'	1475	1423	17.58
14	A'	1383	1334	39.96
15	A'	1359	1311	2.51
16	A'	1334	1287	5.53
17	A'	1277	1233	174.72
18	A'	1196	1155	16.78
19	A'	1179	1138	0.59
20	A'	1102	1064	5.82
21	A'	1086	1048	0.61
22	A'	1042	1005	3.48
23	A'	1008	973	0.65
24	A'	951	918	33.03
25	A'	731	705	0.69
26	A'	615	593	0.72
27	A'	580	560	25.26
28	A'	457	441	0.50
29	A'	355	343	1.03
30	A'	206	199	4.65
31	A"	3100	2992	9.83
32	A"	1490	1438	7.34
33	A"	1045	1008	0.53
34	A"	1007	972	0.41
35	A"	981	947	0.36
36	A"	947	914	1.51
37	A"	874	843	0.15
38	A"	782	755	28.64
39	A"	709	684	23.58
40	A"	598	577	7.66
41	A"	426	411	0.02
42	A"	408	394	0.00
43	A"	174	168	0.18
44	A"	152	146	0.04
45	A"	66	64	2.94

Unscaled Zero Point Vibrational Energy (zpe) 30108.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 29054.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.12288	0.04056	0.03067

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.675	2.197	0.000
C2	0.236	1.697	0.000
C3	0.000	0.212	0.000
O4	-0.698	2.474	0.000
C5	1.043	-0.723	0.000
C6	-1.327	-0.241	0.000
C7	0.764	-2.091	0.000
C8	-1.605	-1.604	0.000
C9	-0.559	-2.532	0.000
H10	1.661	3.288	0.000
H11	2.216	1.839	0.883
H12	2.216	1.839	-0.883
H13	2.076	-0.391	0.000
H14	-2.122	0.497	0.000
H15	1.579	-2.809	0.000
H16	-2.636	-1.947	0.000
H17	-0.776	-3.596	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5235	2.5975	2.3889	2.9884	3.8674	4.3835	5.0210	5.2301	1.0905	1.0956	1.0956	2.6195	4.1599	5.0068	5.9795	6.2903
C2	1.5235		1.5031	1.2149	2.5509	2.4895	3.8238	3.7795	4.3023	2.1356	2.1720	2.1720	2.7830	2.6454	4.7009	4.6391	5.3883
C3	2.5975	1.5031		2.3666	1.4010	1.4019	2.4263	2.4238	2.8001	3.4953	2.8870	2.8870	2.1624	2.1406	3.4084	3.4068	3.8861
O4	2.3889	1.2149	2.3666		3.6401	2.7867	4.7926	4.1772	5.0070	2.4951	3.1098	3.1098	3.9879	2.4358	5.7518	4.8263	6.0697
C5	2.9884	2.5509	1.4010	3.6401		2.4180	1.3952	2.7907	2.4157	4.0584	2.9528	2.9528	1.0857	3.3917	2.1529	3.8764	3.3999
C6	3.8674	2.4895	1.4019	2.7867	2.4180		2.7914	1.3908	2.4154	4.6236	4.2016	4.2016	3.4063	1.0851	3.8771	2.1498	3.3992
C7	4.3835	3.8238	2.4263	4.7926	1.3952	2.7914		2.4192	1.3951	5.4524	4.2807	4.2807	2.1469	3.8762	1.0857	3.4030	2.1539
C8	5.0210	3.7795	2.4238	4.1772	2.7907	1.3908	2.4192		1.3982	5.8817	5.2183	5.2183	3.8763	2.1636	3.4043	1.0858	2.1573
C9	5.2301	4.3023	2.8001	5.0070	2.4157	2.4154	1.3951	1.3982		6.2283	5.2515	5.2515	3.3952	3.4080	2.1557	2.1572	1.0861
H10	1.0905	2.1356	3.4953	2.4951	4.0584	4.6236	5.4524	5.8817	6.2283		1.7852	1.7852	3.7023	4.7003	6.0968	6.7718	7.3020
H11	1.0956	2.1720	2.8870	3.1098	2.9528	4.2016	4.2807	5.2183	5.2515	1.7852		1.7657	2.4023	4.6250	4.7730	6.2163	6.2661
H12	1.0956	2.1720	2.8870	3.1098	2.9528	4.2016	4.2807	5.2183	5.2515	1.7852	1.7657		2.4023	4.6250	4.7730	6.2163	6.2661
H13	2.6195	2.7830	2.1624	3.9879	1.0857	3.4063	2.1469	3.8763	3.3952	3.7023	2.4023	2.4023		4.2910	2.4680	4.9621	4.2904
H14	4.1599	2.6454	2.1406	2.4358	3.3917	1.0851	3.8762	2.1636	3.4080	4.7003	4.6250	4.6250	4.2910		4.9619	2.4974	4.3082
H15	5.0068	4.7009	3.4084	5.7518	2.1529	3.8771	1.0857	3.4043	2.1557	6.0968	4.7730	4.7730	2.4680	4.9619		4.3015	2.4832
H16	5.9795	4.6391	3.4068	4.8263	3.8764	2.1498	3.4030	1.0858	2.1572	6.7718	6.2163	6.2163	4.9621	2.4974	4.3015		2.4850
H17	6.2903	5.3883	3.8861	6.0697	3.3999	3.3992	2.1539	2.1573	1.0861	7.3020	6.2661	6.2661	4.2904	4.3082	2.4832	2.4850

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.232	C1	C2	O4	121.061
C2	C1	H10	108.433	C2	C1	H11	111.004
C2	C1	H12	111.004	C2	C3	C5	122.850
C2	C3	C6	117.916	C3	C2	O4	120.707
C3	C5	C7	120.384	C3	C5	H13	120.289
C3	C6	C8	120.432	C3	C6	H14	118.240
C5	C3	C6	119.234	C5	C7	C9	119.939
C5	C7	H15	119.891	C6	C8	C9	120.003
C6	C8	H16	119.966	C7	C5	H13	119.328
C7	C9	C8	120.009	C7	C9	H17	119.971
C8	C6	H14	121.329	C8	C9	H17	120.021
C9	C7	H15	120.170	C9	C8	H16	120.031
H10	C1	H11	109.501	H10	C1	H12	109.501
H11	C1	H12	107.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)