CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-383.529207
Energy at 298.15K	-383.537810
HF Energy	-382.549439
Nuclear repulsion energy	403.617070

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3113	4.10
2	A'	3339	3102	11.28
3	A'	3328	3092	24.52
4	A'	3317	3082	10.81
5	A'	3304	3070	0.05
6	A'	3285	3052	13.33
7	A'	3172	2947	2.84
8	A'	1923	1786	213.04
9	A'	1761	1636	15.10
10	A'	1738	1614	6.58
11	A'	1618	1503	0.70
12	A'	1565	1454	11.60
13	A'	1564	1453	23.25
14	A'	1491	1385	60.92
15	A'	1421	1320	3.98
16	A'	1366	1269	154.75
17	A'	1347	1252	13.98
18	A'	1266	1177	7.92
19	A'	1223	1136	2.04
20	A'	1166	1083	5.64
21	A'	1159	1077	0.62
22	A'	1100	1022	3.61
23	A'	1061	986	0.46
24	A'	1023	951	21.59
25	A'	779	724	1.48
26	A'	658	611	0.96
27	A'	628	584	32.51
28	A'	486	452	0.97
29	A'	383	356	0.73
30	A'	231	215	5.20
31	A"	3242	3013	11.42
32	A"	1571	1459	12.04
33	A"	1113	1034	1.48
34	A"	1029	956	0.49
35	A"	1011	939	0.33
36	A"	979	910	1.86
37	A"	910	845	0.24
38	A"	802	746	70.89
39	A"	690	641	27.86
40	A"	626	581	9.35
41	A"	447	416	0.35
42	A"	430	400	0.00
43	A"	186	173	0.10
44	A"	164	152	0.00
45	A"	54	50	3.75

Unscaled Zero Point Vibrational Energy (zpe) 31653.5 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 29409.3 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 CID/6-311G*

A	B	C
0.12495	0.04091	0.03100

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

Geometric Data calculated at CID/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.688	2.173	0.000
C2	0.258	1.686	0.000
C3	0.000	0.209	0.000
O4	-0.654	2.462	0.000
C5	1.025	-0.731	0.000
C6	-1.323	-0.227	0.000
C7	0.733	-2.087	0.000
C8	-1.614	-1.578	0.000
C9	-0.586	-2.511	0.000
H10	1.682	3.254	0.000
H11	2.219	1.816	0.877
H12	2.219	1.816	-0.877
H13	2.056	-0.419	0.000
H14	-2.108	0.510	0.000
H15	1.533	-2.808	0.000
H16	-2.641	-1.906	0.000
H17	-0.813	-3.565	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5098	2.5892	2.3591	2.9783	3.8494	4.3649	4.9969	5.2060	1.0817	1.0861	1.0861	2.6180	4.1438	4.9831	5.9475	6.2586
C2	1.5098		1.4991	1.1979	2.5351	2.4812	3.8018	3.7626	4.2803	2.1185	2.1520	2.1520	2.7678	2.6424	4.6710	4.6159	5.3585
C3	2.5892	1.4991		2.3460	1.3905	1.3926	2.4095	2.4080	2.7820	3.4792	2.8769	2.8769	2.1495	2.1292	3.3843	3.3836	3.8602
O4	2.3591	1.1979	2.3460		3.6072	2.7705	4.7551	4.1523	4.9731	2.4667	3.0726	3.0726	3.9551	2.4343	5.7059	4.7988	6.0287
C5	2.9783	2.5351	1.3905	3.6072		2.4011	1.3867	2.7718	2.4004	4.0392	2.9466	2.9466	1.0769	3.3694	2.1385	3.8497	3.3776
C6	3.8494	2.4812	1.3926	2.7705	2.4011		2.7720	1.3823	2.4000	4.5985	4.1816	4.1816	3.3839	1.0763	3.8499	2.1351	3.3768
C7	4.3649	3.8018	2.4095	4.7551	1.3867	2.7720		2.4017	1.3851	5.4247	4.2671	4.2671	2.1283	3.8482	1.0779	3.3786	2.1387
C8	4.9969	3.7626	2.4080	4.1523	2.7718	1.3823	2.4017		1.3887	5.8495	5.1945	5.1945	3.8486	2.1448	3.3798	1.0779	2.1425
C9	5.2060	4.2803	2.7820	4.9731	2.4004	2.4000	1.3851	1.3887		6.1952	5.2304	5.2304	3.3691	3.3821	2.1400	2.1424	1.0782
H10	1.0817	2.1185	3.4792	2.4667	4.0392	4.5985	5.4247	5.8495	6.1952		1.7684	1.7684	3.6927	4.6796	6.0643	6.7321	7.2613
H11	1.0861	2.1520	2.8769	3.0726	2.9466	4.1816	4.2671	5.1945	5.2304	1.7684		1.7548	2.4069	4.6043	4.7562	6.1842	6.2382
H12	1.0861	2.1520	2.8769	3.0726	2.9466	4.1816	4.2671	5.1945	5.2304	1.7684	1.7548		2.4069	4.6043	4.7562	6.1842	6.2382
H13	2.6180	2.7678	2.1495	3.9551	1.0769	3.3839	2.1283	3.8486	3.3691	3.6927	2.4069	2.4069		4.2659	2.4451	4.9264	4.2571
H14	4.1438	2.6424	2.1292	2.4343	3.3694	1.0763	3.8482	2.1448	3.3821	4.6796	4.6043	4.6043	4.2659		4.9260	2.4738	4.2751
H15	4.9831	4.6710	3.3843	5.7059	2.1385	3.8499	1.0779	3.3798	2.1400	6.0643	4.7562	4.7562	2.4451	4.9260		4.2709	2.4655
H16	5.9475	4.6159	3.3836	4.7988	3.8497	2.1351	3.3786	1.0779	2.1424	6.7321	6.1842	6.1842	4.9264	2.4738	4.2709		2.4684
H17	6.2586	5.3585	3.8602	6.0287	3.3776	3.3768	2.1387	2.1425	1.0782	7.2613	6.2382	6.2382	4.2571	4.2751	2.4655	2.4684

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.747	C1	C2	O4	120.780
C2	C1	H10	108.536	C2	C1	H11	110.934
C2	C1	H12	110.934	C2	C3	C5	122.596
C2	C3	C6	118.150	C3	C2	O4	120.473
C3	C5	C7	120.362	C3	C5	H13	120.659
C3	C6	C8	120.408	C3	C6	H14	118.621
C5	C3	C6	119.253	C5	C7	C9	119.993
C5	C7	H15	119.859	C6	C8	C9	120.024
C6	C8	H16	119.916	C7	C5	H13	118.979
C7	C9	C8	119.960	C7	C9	H17	119.998
C8	C6	H14	120.971	C8	C9	H17	120.042
C9	C7	H15	120.147	C9	C8	H16	120.060
H10	C1	H11	109.323	H10	C1	H12	109.323
H11	C1	H12	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)