CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-383.205429
Energy at 298.15K	-383.213547
HF Energy	-382.317379
Nuclear repulsion energy	395.893273

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3062	8.44
2	A'	3169	3053	19.66
3	A'	3158	3043	28.74
4	A'	3146	3032	8.17
5	A'	3136	3022	0.01
6	A'	3129	3015	13.93
7	A'	3018	2908	4.24
8	A'	1655	1595	54.27
9	A'	1647	1587	14.14
10	A'	1615	1556	30.77
11	A'	1540	1484	0.05
12	A'	1530	1474	20.23
13	A'	1491	1437	15.98
14	A'	1452	1399	23.56
15	A'	1377	1327	7.92
16	A'	1308	1260	134.13
17	A'	1289	1242	9.91
18	A'	1233	1188	7.65
19	A'	1209	1165	0.90
20	A'	1123	1082	4.34
21	A'	1116	1075	0.77
22	A'	1052	1014	2.99
23	A'	1022	985	1.19
24	A'	983	947	19.22
25	A'	745	718	0.62
26	A'	640	617	0.52
27	A'	595	573	24.30
28	A'	469	452	1.36
29	A'	369	355	0.88
30	A'	222	214	5.16
31	A"	3085	2973	13.03
32	A"	1533	1477	11.17
33	A"	1075	1036	1.25
34	A"	910	877	0.99
35	A"	892	860	0.43
36	A"	872	840	0.47
37	A"	834	803	0.35
38	A"	732	706	68.62
39	A"	608	586	20.54
40	A"	552	532	1.85
41	A"	407	393	0.06
42	A"	395	381	0.00
43	A"	176	170	0.16
44	A"	151	145	0.04
45	A"	47	45	3.86

Unscaled Zero Point Vibrational Energy (zpe) 29941.0 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 28851.2 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 QCISD/6-31G

A	B	C
0.11992	0.03951	0.02989

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.700	2.218	0.000
C2	0.262	1.700	0.000
C3	0.000	0.214	0.000
O4	-0.701	2.517	0.000
C5	1.052	-0.735	0.000
C6	-1.344	-0.240	0.000
C7	0.765	-2.118	0.000
C8	-1.630	-1.619	0.000
C9	-0.575	-2.562	0.000
H10	1.668	3.316	0.000
H11	2.247	1.870	0.893
H12	2.247	1.870	-0.893
H13	2.096	-0.408	0.000
H14	-2.147	0.501	0.000
H15	1.583	-2.843	0.000
H16	-2.669	-1.960	0.000
H17	-0.797	-3.633	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5290	2.6283	2.4194	3.0232	3.9125	4.4353	5.0805	5.2938	1.0986	1.1030	1.1030	2.6559	4.2129	5.0627	6.0453	6.3616
C2	1.5290		1.5094	1.2619	2.5602	2.5182	3.8509	3.8203	4.3435	2.1421	2.1833	2.1833	2.7947	2.6905	4.7320	4.6888	5.4373
C3	2.6283	1.5094		2.4073	1.4165	1.4183	2.4536	2.4526	2.8345	3.5223	2.9305	2.9305	2.1860	2.1661	3.4427	3.4422	3.9284
O4	2.4194	1.2619	2.4073		3.6939	2.8308	4.8606	4.2389	5.0802	2.4997	3.1469	3.1469	4.0466	2.4810	5.8265	4.8903	6.1505
C5	3.0232	2.5602	1.4165	3.6939		2.4464	1.4122	2.8239	2.4466	4.0975	3.0015	3.0015	1.0935	3.4295	2.1744	3.9175	3.4378
C6	3.9125	2.5182	1.4183	2.8308	2.4464		2.8236	1.4084	2.4457	4.6600	4.2592	4.2592	3.4435	1.0928	3.9173	2.1713	3.4368
C7	4.4353	3.8509	2.4536	4.8606	1.4122	2.8236		2.4463	1.4119	5.5082	4.3466	4.3466	2.1662	3.9162	1.0938	3.4377	2.1763
C8	5.0805	3.8203	2.4526	4.2389	2.8239	1.4084	2.4463		1.4147	5.9355	5.2913	5.2913	3.9173	2.1822	3.4386	1.0936	2.1794
C9	5.2938	4.3435	2.8345	5.0802	2.4466	2.4457	1.4119	1.4147		6.2914	5.3293	5.3293	3.4309	3.4426	2.1768	2.1786	1.0939
H10	1.0986	2.1421	3.5223	2.4997	4.0975	4.6600	5.5082	5.9355	6.2914		1.7954	1.7954	3.7489	4.7410	6.1600	6.8297	7.3733
H11	1.1030	2.1833	2.9305	3.1469	3.0015	4.2592	4.3466	5.2913	5.3293	1.7954		1.7852	2.4515	4.6879	4.8427	6.2952	6.3517
H12	1.1030	2.1833	2.9305	3.1469	3.0015	4.2592	4.3466	5.2913	5.3293	1.7954	1.7852		2.4515	4.6879	4.8427	6.2952	6.3517
H13	2.6559	2.7947	2.1860	4.0466	1.0935	3.4435	2.1662	3.9173	3.4309	3.7489	2.4515	2.4515		4.3390	2.4884	5.0109	4.3320
H14	4.2129	2.6905	2.1661	2.4810	3.4295	1.0928	3.9162	2.1822	3.4426	4.7410	4.6879	4.6879	4.3390		5.0100	2.5157	4.3489
H15	5.0627	4.7320	3.4427	5.8265	2.1744	3.9173	1.0938	3.4386	2.1768	6.1600	4.8427	4.8427	2.4884	5.0100		4.3431	2.5079
H16	6.0453	4.6888	3.4422	4.8903	3.9175	2.1713	3.4377	1.0936	2.1786	6.8297	6.2952	6.2952	5.0109	2.5157	4.3431		2.5107
H17	6.3616	5.4373	3.9284	6.1505	3.4378	3.4368	2.1763	2.1794	1.0939	7.3733	6.3517	6.3517	4.3320	4.3489	2.5079	2.5107

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.768	C1	C2	O4	119.889
C2	C1	H10	108.104	C2	C1	H11	111.065
C2	C1	H12	111.065	C2	C3	C5	122.063
C2	C3	C6	118.632	C3	C2	O4	120.342
C3	C5	C7	120.313	C3	C5	H13	120.586
C3	C6	C8	120.377	C3	C6	H14	118.651
C5	C3	C6	119.305	C5	C7	C9	120.064
C5	C7	H15	119.843	C6	C8	C9	120.075
C6	C8	H16	119.887	C7	C5	H13	119.102
C7	C9	C8	119.866	C7	C9	H17	120.034
C8	C6	H14	120.972	C8	C9	H17	120.100
C9	C7	H15	120.092	C9	C8	H16	120.038
H10	C1	H11	109.270	H10	C1	H12	109.270
H11	C1	H12	108.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: QCISD/6-31G

States and conformations

	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: QCISD/6-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)