CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G

	hartrees
Energy at 0K	-381.025514
Energy at 298.15K	-381.034298
HF Energy	-380.339283
Nuclear repulsion energy	401.507617

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3119	5.19
2	A'	3304	3110	8.07
3	A'	3293	3100	16.34
4	A'	3282	3090	6.25
5	A'	3271	3079	0.01
6	A'	3252	3061	9.90
7	A'	3153	2968	1.31
8	A'	1819	1712	94.96
9	A'	1707	1607	8.58
10	A'	1684	1585	6.69
11	A'	1608	1513	0.98
12	A'	1596	1503	14.04
13	A'	1562	1470	18.10
14	A'	1508	1420	33.95
15	A'	1443	1358	5.69
16	A'	1324	1246	155.91
17	A'	1322	1245	6.50
18	A'	1288	1212	21.14
19	A'	1235	1162	2.45
20	A'	1168	1099	5.92
21	A'	1160	1092	1.48
22	A'	1100	1035	5.54
23	A'	1072	1009	0.22
24	A'	1004	945	30.21
25	A'	775	730	0.07
26	A'	683	643	0.60
27	A'	613	577	26.77
28	A'	490	461	0.82
29	A'	385	362	1.40
30	A'	234	220	5.49
31	A"	3215	3026	6.84
32	A"	1612	1517	12.71
33	A"	1147	1080	2.80
34	A"	1056	994	0.78
35	A"	1042	981	0.27
36	A"	999	940	2.74
37	A"	921	867	0.36
38	A"	826	778	41.41
39	A"	748	704	51.13
40	A"	653	615	14.93
41	A"	456	429	0.74
42	A"	443	417	0.01
43	A"	206	194	0.41
44	A"	167	157	0.00
45	A"	77	72	3.32

Unscaled Zero Point Vibrational Energy (zpe) 31608.0 cm^-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 29752.6 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/3-21G

A	B	C
0.12266	0.04075	0.03076

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

Geometric Data calculated at CISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	2.270	0.000
C2	0.153	1.700	0.000
C3	0.000	0.208	0.000
O4	-0.836	2.431	0.000
C5	1.082	-0.672	0.000
C6	-1.300	-0.301	0.000
C7	0.864	-2.048	0.000
C8	-1.520	-1.672	0.000
C9	-0.436	-2.549	0.000
H10	1.491	3.354	0.000
H11	2.110	1.943	0.885
H12	2.110	1.943	-0.885
H13	2.094	-0.297	0.000
H14	-2.121	0.399	0.000
H15	1.704	-2.726	0.000
H16	-2.528	-2.058	0.000
H17	-0.602	-3.616	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5215	2.5885	2.4054	2.9819	3.8492	4.3750	5.0051	5.2177	1.0864	1.0901	1.0901	2.6218	4.1331	4.9983	5.9564	6.2722
C2	1.5215		1.5008	1.2296	2.5483	2.4737	3.8157	3.7645	4.2902	2.1273	2.1612	2.1612	2.7854	2.6205	4.6904	4.6167	5.3698
C3	2.5885	1.5008		2.3754	1.3946	1.3965	2.4156	2.4173	2.7908	3.4821	2.8716	2.8716	2.1538	2.1299	3.3926	3.3948	3.8706
O4	2.4054	1.2296	2.3754		3.6483	2.7712	4.7910	4.1591	4.9960	2.5039	3.1145	3.1145	4.0036	2.4043	5.7486	4.7969	6.0512
C5	2.9819	2.5483	1.3946	3.6483		2.4112	1.3931	2.7876	2.4135	4.0474	2.9463	2.9463	1.0791	3.3776	2.1458	3.8671	3.3914
C6	3.8492	2.4737	1.3965	2.7712	2.4112		2.7815	1.3880	2.4085	4.5995	4.1773	4.1773	3.3943	1.0787	3.8611	2.1432	3.3874
C7	4.3750	3.8157	2.4156	4.7910	1.3931	2.7815		2.4138	1.3926	5.4389	4.2740	4.2740	2.1398	3.8599	1.0796	3.3923	2.1464
C8	5.0051	3.7645	2.4173	4.1591	2.7876	1.3880	2.4138		1.3952	5.8591	5.1988	5.1988	3.8667	2.1558	3.3926	1.0795	2.1500
C9	5.2177	4.2902	2.7908	4.9960	2.4135	2.4085	1.3926	1.3952		6.2098	5.2385	5.2385	3.3865	3.3957	2.1471	2.1498	1.0798
H10	1.0864	2.1273	3.4821	2.5039	4.0474	4.5995	5.4389	5.8591	6.2098		1.7769	1.7769	3.7010	4.6674	6.0840	6.7414	7.2778
H11	1.0901	2.1612	2.8716	3.1145	2.9463	4.1773	4.2740	5.1988	5.2385	1.7769		1.7699	2.4089	4.5902	4.7695	6.1889	6.2483
H12	1.0901	2.1612	2.8716	3.1145	2.9463	4.1773	4.2740	5.1988	5.2385	1.7769	1.7699		2.4089	4.5902	4.7695	6.1889	6.2483
H13	2.6218	2.7854	2.1538	4.0036	1.0791	3.3943	2.1398	3.8667	3.3865	3.7010	2.4089	2.4089		4.2722	2.4597	4.9462	4.2758
H14	4.1331	2.6205	2.1299	2.4043	3.3776	1.0787	3.8599	2.1558	3.3957	4.6674	4.5902	4.5902	4.2722		4.9394	2.4899	4.2923
H15	4.9983	4.6904	3.3926	5.7486	2.1458	3.8611	1.0796	3.3926	2.1471	6.0840	4.7695	4.7695	2.4597	4.9394		4.2852	2.4724
H16	5.9564	4.6167	3.3948	4.7969	3.8671	2.1432	3.3923	1.0795	2.1498	6.7414	6.1889	6.1889	4.9462	2.4899	4.2852		2.4774
H17	6.2722	5.3698	3.8706	6.0512	3.3914	3.3874	2.1464	2.1500	1.0798	7.2778	6.2483	6.2483	4.2758	4.2923	2.4724	2.4774

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.842	C1	C2	O4	121.571
C2	C1	H10	108.156	C2	C1	H11	110.608
C2	C1	H12	110.608	C2	C3	C5	123.274
C2	C3	C6	117.213	C3	C2	O4	120.587
C3	C5	C7	120.113	C3	C5	H13	120.538
C3	C6	C8	120.481	C3	C6	H14	118.181
C5	C3	C6	119.513	C5	C7	C9	120.083
C5	C7	H15	119.869	C6	C8	C9	119.851
C6	C8	H16	120.067	C7	C5	H13	119.349
C7	C9	C8	119.959	C7	C9	H17	119.965
C8	C6	H14	121.338	C8	C9	H17	120.076
C9	C7	H15	120.047	C9	C8	H16	120.082
H10	C1	H11	109.453	H10	C1	H12	109.453
H11	C1	H12	108.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CISD/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)