CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-383.006516
Energy at 298.15K	-383.015088
HF Energy	-382.324774
Nuclear repulsion energy	400.104034

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3107	7.05
2	A'	3303	3098	15.21
3	A'	3292	3087	26.38
4	A'	3280	3076	8.75
5	A'	3268	3065	0.01
6	A'	3253	3050	12.09
7	A'	3138	2943	3.15
8	A'	1790	1679	133.26
9	A'	1739	1631	13.63
10	A'	1710	1604	15.58
11	A'	1614	1513	0.63
12	A'	1585	1486	15.65
13	A'	1563	1466	20.14
14	A'	1514	1419	31.60
15	A'	1439	1350	7.92
16	A'	1371	1286	157.81
17	A'	1348	1265	10.31
18	A'	1285	1205	9.16
19	A'	1256	1178	1.43
20	A'	1175	1102	5.11
21	A'	1168	1096	1.05
22	A'	1102	1033	3.24
23	A'	1073	1006	1.24
24	A'	1033	969	19.82
25	A'	783	734	0.57
26	A'	671	629	0.68
27	A'	624	586	30.14
28	A'	492	461	2.21
29	A'	385	361	0.96
30	A'	231	217	5.86
31	A"	3207	3007	11.41
32	A"	1587	1489	13.48
33	A"	1127	1057	1.70
34	A"	1011	948	0.75
35	A"	995	933	0.44
36	A"	965	905	1.55
37	A"	904	848	0.31
38	A"	795	746	72.24
39	A"	683	640	23.16
40	A"	619	580	10.84
41	A"	441	414	0.07
42	A"	427	400	0.01
43	A"	182	170	0.16
44	A"	162	152	0.07
45	A"	51	47	4.68

Unscaled Zero Point Vibrational Energy (zpe) 31475.3 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 29517.5 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 CISD/6-31G

A	B	C
0.12261	0.04030	0.03050

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.693	2.191	0.000
C2	0.265	1.685	0.000
C3	0.000	0.211	0.000
O4	-0.677	2.491	0.000
C5	1.037	-0.733	0.000
C6	-1.332	-0.232	0.000
C7	0.747	-2.100	0.000
C8	-1.621	-1.596	0.000
C9	-0.581	-2.533	0.000
H10	1.670	3.279	0.000
H11	2.233	1.844	0.883
H12	2.233	1.844	-0.883
H13	2.071	-0.415	0.000
H14	-2.124	0.504	0.000
H15	1.553	-2.822	0.000
H16	-2.651	-1.929	0.000
H17	-0.806	-3.592	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5152	2.6050	2.3889	2.9967	3.8760	4.3939	5.0323	5.2429	1.0876	1.0921	1.0921	2.6332	4.1733	5.0148	5.9870	6.2996
C2	1.5152		1.4971	1.2399	2.5378	2.4950	3.8149	3.7840	4.3014	2.1248	2.1630	2.1630	2.7693	2.6649	4.6869	4.6433	5.3839
C3	2.6050	1.4971		2.3781	1.4022	1.4040	2.4286	2.4277	2.8048	3.4925	2.9036	2.9036	2.1633	2.1442	3.4074	3.4070	3.8873
O4	2.3889	1.2399	2.3781		3.6510	2.8008	4.8064	4.1941	5.0245	2.4758	3.1092	3.1092	3.9992	2.4580	5.7617	4.8404	6.0839
C5	2.9967	2.5378	1.4022	3.6510		2.4212	1.3973	2.7947	2.4204	4.0610	2.9748	2.9748	1.0818	3.3942	2.1517	3.8769	3.4012
C6	3.8760	2.4950	1.4040	2.8008	2.4212		2.7946	1.3937	2.4198	4.6193	4.2189	4.2189	3.4078	1.0813	3.8768	2.1489	3.4004
C7	4.3939	3.8149	2.4286	4.8064	1.3973	2.7946		2.4214	1.3972	5.4568	4.3057	4.3057	2.1428	3.8757	1.0823	3.4022	2.1533
C8	5.0323	3.7840	2.4277	4.1941	2.7947	1.3937	2.4214		1.3999	5.8814	5.2407	5.2407	3.8764	2.1588	3.4031	1.0822	2.1563
C9	5.2429	4.3014	2.8048	5.0245	2.4204	2.4198	1.3972	1.3999		6.2321	5.2777	5.2777	3.3941	3.4059	2.1541	2.1559	1.0825
H10	1.0876	2.1248	3.4925	2.4758	4.0610	4.6193	5.4568	5.8814	6.2321		1.7765	1.7765	3.7149	4.7004	6.1013	6.7667	7.3027
H11	1.0921	2.1630	2.9036	3.1092	2.9748	4.2189	4.3057	5.2407	5.2777	1.7765		1.7668	2.4305	4.6431	4.7967	6.2342	6.2895
H12	1.0921	2.1630	2.9036	3.1092	2.9748	4.2189	4.3057	5.2407	5.2777	1.7765	1.7668		2.4305	4.6431	4.7967	6.2342	6.2895
H13	2.6332	2.7693	2.1633	3.9992	1.0818	3.4078	2.1428	3.8764	3.3941	3.7149	2.4305	2.4305		4.2943	2.4620	4.9586	4.2857
H14	4.1733	2.6649	2.1442	2.4580	3.3942	1.0813	3.8757	2.1588	3.4059	4.7004	4.6431	4.6431	4.2943		4.9580	2.4891	4.3025
H15	5.0148	4.6869	3.4074	5.7617	2.1517	3.8768	1.0823	3.4031	2.1541	6.1013	4.7967	4.7967	2.4620	4.9580		4.2980	2.4814
H16	5.9870	4.6433	3.4070	4.8404	3.8769	2.1489	3.4022	1.0822	2.1559	6.7667	6.2342	6.2342	4.9586	2.4891	4.2980		2.4840
H17	6.2996	5.3839	3.8873	6.0839	3.4012	3.4004	2.1533	2.1563	1.0825	7.3027	6.2895	6.2895	4.2857	4.3025	2.4814	2.4840

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.720	C1	C2	O4	119.914
C2	C1	H10	108.326	C2	C1	H11	111.079
C2	C1	H12	111.079	C2	C3	C5	122.129
C2	C3	C6	118.603	C3	C2	O4	120.366
C3	C5	C7	120.347	C3	C5	H13	120.580
C3	C6	C8	120.393	C3	C6	H14	118.680
C5	C3	C6	119.268	C5	C7	C9	120.027
C5	C7	H15	119.871	C6	C8	C9	120.041
C6	C8	H16	119.914	C7	C5	H13	119.073
C7	C9	C8	119.925	C7	C9	H17	120.012
C8	C6	H14	120.927	C8	C9	H17	120.063
C9	C7	H15	120.102	C9	C8	H16	120.045
H10	C1	H11	109.176	H10	C1	H12	109.176
H11	C1	H12	107.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)