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	-383.778130
Energy at 298.15K	-383.786359
HF Energy	-382.487574
Nuclear repulsion energy	400.624971

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'	3283	3091	5.01
2	A'	3272	3080	14.28
3	A'	3263	3072	25.11
4	A'	3253	3062	8.36
5	A'	3242	3052	0.05
6	A'	3234	3045	12.29
7	A'	3113	2930	3.26
8	A'	1796	1690	128.72
9	A'	1701	1601	11.84
10	A'	1679	1580	7.36
11	A'	1570	1478	0.78
12	A'	1533	1443	7.36
13	A'	1519	1430	17.05
14	A'	1444	1360	40.74
15	A'	1377	1296	5.21
16	A'	1333	1255	57.93
17	A'	1322	1245	92.12
18	A'	1230	1158	7.92
19	A'	1202	1132	0.64
20	A'	1132	1066	4.33
21	A'	1123	1057	0.92
22	A'	1067	1004	2.35
23	A'	1026	966	0.30
24	A'	989	931	20.08
25	A'	753	709	1.58
26	A'	634	597	0.65
27	A'	600	565	27.26
28	A'	469	441	0.63
29	A'	370	348	0.84
30	A'	223	210	4.80
31	A"	3190	3003	10.83
32	A"	1536	1446	7.86
33	A"	1067	1004	0.97
34	A"	962	905	0.47
35	A"	946	890	0.25
36	A"	919	865	0.78
37	A"	866	815	0.21
38	A"	755	711	54.49
39	A"	614	578	16.44
40	A"	558	526	1.19
41	A"	416	391	0.01
42	A"	400	376	0.00
43	A"	180	169	0.11
44	A"	153	144	0.03
45	A"	52	49	3.25

Unscaled Zero Point Vibrational Energy (zpe) 30680.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 28882.8 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
0.12272	0.04043	0.03058

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	1.673	2.200	0.000
C2	0.243	1.694	0.000
C3	0.000	0.210	0.000
O4	-0.698	2.479	0.000
C5	1.045	-0.723	0.000
C6	-1.328	-0.241	0.000
C7	0.765	-2.092	0.000
C8	-1.606	-1.606	0.000
C9	-0.559	-2.534	0.000
H10	1.654	3.287	0.000
H11	2.207	1.843	0.882
H12	2.207	1.843	-0.882
H13	2.076	-0.394	0.000
H14	-2.122	0.492	0.000
H15	1.577	-2.808	0.000
H16	-2.633	-1.948	0.000
H17	-0.775	-3.595	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5170	2.5995	2.3875	2.9899	3.8685	4.3865	5.0236	5.2336	1.0867	1.0912	1.0912	2.6252	4.1614	5.0084	5.9791	6.2907
C2	1.5170		1.5030	1.2259	2.5462	2.4923	3.8209	3.7823	4.3028	2.1278	2.1586	2.1586	2.7779	2.6525	4.6946	4.6405	5.3856
C3	2.5995	1.5030		2.3737	1.4010	1.4026	2.4256	2.4245	2.8005	3.4925	2.8839	2.8839	2.1618	2.1407	3.4050	3.4048	3.8834
O4	2.3875	1.2259	2.3737		3.6458	2.7924	4.7990	4.1847	5.0148	2.4867	3.1025	3.1025	3.9937	2.4441	5.7553	4.8316	6.0745
C5	2.9899	2.5462	1.4010	3.6458		2.4210	1.3967	2.7938	2.4188	4.0557	2.9523	2.9523	1.0821	3.3920	2.1512	3.8764	3.3997
C6	3.8685	2.4923	1.4026	2.7924	2.4210		2.7932	1.3926	2.4179	4.6191	4.1979	4.1979	3.4069	1.0813	3.8758	2.1486	3.3988
C7	4.3865	3.8209	2.4256	4.7990	1.3967	2.7932		2.4199	1.3958	5.4510	4.2827	4.2827	2.1446	3.8744	1.0826	3.4009	2.1519
C8	5.0236	3.7823	2.4245	4.1847	2.7938	1.3926	2.4199		1.3988	5.8790	5.2171	5.2171	3.8759	2.1610	3.4020	1.0826	2.1556
C9	5.2336	4.3028	2.8005	5.0148	2.4188	2.4179	1.3958	1.3988		6.2268	5.2527	5.2527	3.3941	3.4061	2.1533	2.1551	1.0828
H10	1.0867	2.1278	3.4925	2.4867	4.0557	4.6191	5.4510	5.8790	6.2268		1.7797	1.7797	3.7048	4.6971	6.0946	6.7660	7.2975
H11	1.0912	2.1586	2.8839	3.1025	2.9523	4.1979	4.2827	5.2171	5.2527	1.7797		1.7636	2.4085	4.6203	4.7755	6.2116	6.2647
H12	1.0912	2.1586	2.8839	3.1025	2.9523	4.1979	4.2827	5.2171	5.2527	1.7797	1.7636		2.4085	4.6203	4.7755	6.2116	6.2647
H13	2.6252	2.7779	2.1618	3.9937	1.0821	3.4069	2.1446	3.8759	3.3941	3.7048	2.4085	2.4085		4.2902	2.4644	4.9585	4.2860
H14	4.1614	2.6525	2.1407	2.4441	3.3920	1.0813	3.8744	2.1610	3.4061	4.6971	4.6203	4.6203	4.2902		4.9569	2.4936	4.3037
H15	5.0084	4.6946	3.4050	5.7553	2.1512	3.8758	1.0826	3.4020	2.1533	6.0946	4.7755	4.7755	2.4644	4.9569		4.2967	2.4799
H16	5.9791	4.6405	3.4048	4.8316	3.8764	2.1486	3.4009	1.0826	2.1551	6.7660	6.2116	6.2116	4.9585	2.4936	4.2967		2.4829
H17	6.2907	5.3856	3.8834	6.0745	3.3997	3.3988	2.1519	2.1556	1.0828	7.2975	6.2647	6.2647	4.2860	4.3037	2.4799	2.4829

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.805	C1	C2	O4	120.652
C2	C1	H10	108.487	C2	C1	H11	110.652
C2	C1	H12	110.652	C2	C3	C5	122.480
C2	C3	C6	118.091	C3	C2	O4	120.544
C3	C5	C7	120.222	C3	C5	H13	120.514
C3	C6	C8	120.306	C3	C6	H14	118.468
C5	C3	C6	119.428	C5	C7	C9	120.035
C5	C7	H15	119.844	C6	C8	C9	120.032
C6	C8	H16	119.943	C7	C5	H13	119.263
C7	C9	C8	119.976	C7	C9	H17	119.967
C8	C6	H14	121.226	C8	C9	H17	120.057
C9	C7	H15	120.121	C9	C8	H16	120.025
H10	C1	H11	109.607	H10	C1	H12	109.607
H11	C1	H12	107.828

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)