CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-383.933162
Energy at 298.15K
HF Energy	-382.591837
Nuclear repulsion energy	401.262554

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3101	5.80
2	A'	3240	3095	11.28
3	A'	3230	3086	18.10
4	A'	3219	3075	7.88
5	A'	3208	3065	0.04
6	A'	3184	3042	13.06
7	A'	3071	2934	3.73
8	A'	1775	1695	154.58
9	A'	1672	1598	11.56
10	A'	1652	1579	7.08
11	A'	1548	1479	0.43
12	A'	1505	1438	9.05
13	A'	1500	1433	15.38
14	A'	1425	1361	35.96
15	A'	1363	1302	3.81
16	A'	1304	1246	82.70
17	A'	1294	1237	68.42
18	A'	1220	1165	8.38
19	A'	1188	1135	1.04
20	A'	1120	1070	4.46
21	A'	1111	1062	1.03
22	A'	1054	1007	2.79
23	A'	1012	967	0.20
24	A'	976	932	24.67
25	A'	745	712	1.68
26	A'	631	603	0.74
27	A'	602	576	24.54
28	A'	466	445	0.49
29	A'	369	352	0.50
30	A'	223	213	4.53
31	A"	3142	3001	9.91
32	A"	1498	1431	10.33
33	A"	1040	994	0.46
34	A"	814	777	0.57
35	A"	779	744	0.14
36	A"	747	713	4.31
37	A"	705	673	0.10
38	A"	671	641	81.57
39	A"	538	514	6.08
40	A"	188	179	0.20
41	A"	158	151	0.02
42	A"	143	137	0.00
43	A"	96	92	0.03
44	A"	62i	59i	3.21
45	A"	1472i	1406i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 28568.4 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 27291.4 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 QCISD/TZVP

A	B	C
0.12321	0.04053	0.03067

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.734	2.144	0.000
C2	0.287	1.688	0.000
C3	0.000	0.211	0.000
O4	-0.621	2.498	0.000
C5	1.018	-0.747	0.000
C6	-1.336	-0.207	0.000
C7	0.705	-2.106	0.000
C8	-1.647	-1.562	0.000
C9	-0.626	-2.514	0.000
H10	1.757	3.232	0.000
H11	2.255	1.767	0.883
H12	2.255	1.767	-0.883
H13	2.058	-0.445	0.000
H14	-2.116	0.543	0.000
H15	1.500	-2.841	0.000
H16	-2.682	-1.879	0.000
H17	-0.869	-3.570	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5168	2.5971	2.3818	2.9787	3.8670	4.3725	5.0162	5.2220	1.0882	1.0925	1.0925	2.6098	4.1696	4.9912	5.9738	6.2788
C2	1.5168		1.5052	1.2172	2.5427	2.4955	3.8166	3.7818	4.3003	2.1318	2.1580	2.1580	2.7724	2.6622	4.6890	4.6412	5.3835
C3	2.5971	1.5052		2.3701	1.3979	1.3997	2.4211	2.4193	2.7957	3.4953	2.8788	2.8788	2.1597	2.1417	3.4006	3.4000	3.8790
O4	2.3818	1.2172	2.3701		3.6357	2.7979	4.7906	4.1870	5.0118	2.4895	3.0960	3.0960	3.9800	2.4608	5.7451	4.8374	6.0726
C5	2.9787	2.5427	1.3979	3.6357		2.4152	1.3940	2.7865	2.4136	4.0474	2.9382	2.9382	1.0824	3.3891	2.1489	3.8696	3.3952
C6	3.8670	2.4955	1.3997	2.7979	2.4152		2.7871	1.3896	2.4134	4.6258	4.1919	4.1919	3.4019	1.0821	3.8702	2.1462	3.3947
C7	4.3725	3.8166	2.4211	4.7906	1.3940	2.7871		2.4137	1.3923	5.4404	4.2641	4.2641	2.1414	3.8692	1.0831	3.3949	2.1495
C8	5.0162	3.7818	2.4193	4.1870	2.7865	1.3896	2.4137		1.3958	5.8795	5.2042	5.2042	3.8688	2.1562	3.3965	1.0831	2.1534
C9	5.2220	4.3003	2.7957	5.0118	2.4136	2.4134	1.3923	1.3958		6.2208	5.2355	5.2355	3.3885	3.4005	2.1508	2.1522	1.0833
H10	1.0882	2.1318	3.4953	2.4895	4.0474	4.6258	5.4404	5.8795	6.2208		1.7813	1.7813	3.6898	4.7153	6.0791	6.7698	7.2912
H11	1.0925	2.1580	2.8788	3.0960	2.9382	4.1919	4.2641	5.2042	5.2355	1.7813		1.7670	2.3909	4.6240	4.7533	6.2006	6.2468
H12	1.0925	2.1580	2.8788	3.0960	2.9382	4.1919	4.2641	5.2042	5.2355	1.7813	1.7670		2.3909	4.6240	4.7533	6.2006	6.2468
H13	2.6098	2.7724	2.1597	3.9800	1.0824	3.4019	2.1414	3.8688	3.3885	3.6898	2.3909	2.3909		4.2889	2.4602	4.9519	4.2808
H14	4.1696	2.6622	2.1417	2.4608	3.3891	1.0821	3.8692	2.1562	3.4005	4.7153	4.6240	4.6240	4.2889		4.9522	2.4867	4.2975
H15	4.9912	4.6890	3.4006	5.7451	2.1489	3.8702	1.0831	3.3965	2.1508	6.0791	4.7533	4.7533	2.4602	4.9522		4.2913	2.4778
H16	5.9738	4.6412	3.4000	4.8374	3.8696	2.1462	3.3949	1.0831	2.1522	6.7698	6.2006	6.2006	4.9519	2.4867	4.2913		2.4798
H17	6.2788	5.3835	3.8790	6.0726	3.3952	3.3947	2.1495	2.1534	1.0833	7.2912	6.2468	6.2468	4.2808	4.2975	2.4778	2.4798

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.504	C1	C2	O4	120.805
C2	C1	H10	108.727	C2	C1	H11	110.538
C2	C1	H12	110.538	C2	C3	C5	122.246
C2	C3	C6	118.382	C3	C2	O4	120.691
C3	C5	C7	120.268	C3	C5	H13	120.558
C3	C6	C8	120.298	C3	C6	H14	118.743
C5	C3	C6	119.372	C5	C7	C9	120.045
C5	C7	H15	119.820	C6	C8	C9	120.096
C6	C8	H16	119.932	C7	C5	H13	119.174
C7	C9	C8	119.921	C7	C9	H17	120.003
C8	C6	H14	120.959	C8	C9	H17	120.076
C9	C7	H15	120.135	C9	C8	H16	119.972
H10	C1	H11	109.541	H10	C1	H12	109.541
H11	C1	H12	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)