CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-383.533181
Energy at 298.15K	-383.541783
HF Energy	-382.549417
Nuclear repulsion energy	403.536508

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3099	4.17
2	A'	3337	3088	11.55
3	A'	3326	3078	25.04
4	A'	3315	3067	10.98
5	A'	3303	3056	0.05
6	A'	3283	3038	13.69
7	A'	3170	2934	2.92
8	A'	1918	1775	212.89
9	A'	1760	1628	15.24
10	A'	1736	1606	6.64
11	A'	1617	1496	0.68
12	A'	1565	1448	11.19
13	A'	1563	1447	23.58
14	A'	1490	1379	60.07
15	A'	1420	1314	4.04
16	A'	1365	1263	156.01
17	A'	1346	1245	13.10
18	A'	1266	1171	8.00
19	A'	1222	1131	2.11
20	A'	1165	1078	5.59
21	A'	1158	1072	0.57
22	A'	1099	1017	3.51
23	A'	1060	981	0.45
24	A'	1023	946	21.89
25	A'	779	720	1.47
26	A'	657	608	0.94
27	A'	628	581	32.40
28	A'	486	450	0.95
29	A'	383	354	0.73
30	A'	231	214	5.20
31	A"	3240	2998	11.71
32	A"	1571	1454	11.95
33	A"	1113	1030	1.46
34	A"	1029	953	0.49
35	A"	1011	936	0.33
36	A"	980	907	1.86
37	A"	910	842	0.24
38	A"	803	743	70.26
39	A"	691	639	27.99
40	A"	626	579	9.60
41	A"	447	414	0.34
42	A"	431	398	0.00
43	A"	186	172	0.10
44	A"	164	152	0.00
45	A"	54	50	3.73

Unscaled Zero Point Vibrational Energy (zpe) 31636.8 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 29273.5 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/6-311G*

A	B	C
0.12490	0.04090	0.03099

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.686	2.174	0.000
C2	0.257	1.686	0.000
C3	0.000	0.209	0.000
O4	-0.656	2.462	0.000
C5	1.026	-0.730	0.000
C6	-1.323	-0.228	0.000
C7	0.734	-2.087	0.000
C8	-1.614	-1.579	0.000
C9	-0.584	-2.512	0.000
H10	1.681	3.256	0.000
H11	2.218	1.817	0.878
H12	2.218	1.817	-0.878
H13	2.056	-0.418	0.000
H14	-2.108	0.508	0.000
H15	1.535	-2.808	0.000
H16	-2.640	-1.908	0.000
H17	-0.811	-3.566	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5101	2.5895	2.3599	2.9787	3.8499	4.3657	4.9977	5.2068	1.0819	1.0862	1.0862	2.6185	4.1443	4.9840	5.9484	6.2596
C2	1.5101		1.4994	1.1984	2.5357	2.4816	3.8026	3.7632	4.2811	2.1189	2.1523	2.1523	2.7684	2.6426	4.6719	4.6167	5.3594
C3	2.5895	1.4994		2.3467	1.3908	1.3928	2.4100	2.4085	2.7825	3.4797	2.8771	2.8771	2.1498	2.1295	3.3849	3.3841	3.8608
O4	2.3599	1.1984	2.3467		3.6083	2.7711	4.7563	4.1532	4.9742	2.4675	3.0734	3.0734	3.9563	2.4346	5.7072	4.7996	6.0299
C5	2.9787	2.5357	1.3908	3.6083		2.4015	1.3870	2.7723	2.4008	4.0398	2.9469	2.9469	1.0770	3.3698	2.1388	3.8503	3.3781
C6	3.8499	2.4816	1.3928	2.7711	2.4015		2.7725	1.3825	2.4004	4.5993	4.1821	4.1821	3.3844	1.0764	3.8505	2.1355	3.3773
C7	4.3657	3.8026	2.4100	4.7563	1.3870	2.7725		2.4021	1.3853	5.4256	4.2677	4.2677	2.1286	3.8488	1.0780	3.3792	2.1390
C8	4.9977	3.7632	2.4085	4.1532	2.7723	1.3825	2.4021		1.3890	5.8505	5.1952	5.1952	3.8492	2.1452	3.3804	1.0780	2.1428
C9	5.2068	4.2811	2.7825	4.9742	2.4008	2.4004	1.3853	1.3890		6.1962	5.2311	5.2311	3.3696	3.3826	2.1404	2.1427	1.0783
H10	1.0819	2.1189	3.4797	2.4675	4.0398	4.5993	5.4256	5.8505	6.1962		1.7687	1.7687	3.6933	4.6803	6.0653	6.7331	7.2624
H11	1.0862	2.1523	2.8771	3.0734	2.9469	4.1821	4.2677	5.1952	5.2311	1.7687		1.7550	2.4072	4.6047	4.7569	6.1850	6.2390
H12	1.0862	2.1523	2.8771	3.0734	2.9469	4.1821	4.2677	5.1952	5.2311	1.7687	1.7550		2.4072	4.6047	4.7569	6.1850	6.2390
H13	2.6185	2.7684	2.1498	3.9563	1.0770	3.3844	2.1286	3.8492	3.3696	3.6933	2.4072	2.4072		4.2665	2.4455	4.9272	4.2577
H14	4.1443	2.6426	2.1295	2.4346	3.3698	1.0764	3.8488	2.1452	3.3826	4.6803	4.6047	4.6047	4.2665		4.9268	2.4742	4.2757
H15	4.9840	4.6719	3.3849	5.7072	2.1388	3.8505	1.0780	3.3804	2.1404	6.0653	4.7569	4.7569	2.4455	4.9268		4.2716	2.4658
H16	5.9484	4.6167	3.3841	4.7996	3.8503	2.1355	3.3792	1.0780	2.1427	6.7331	6.1850	6.1850	4.9272	2.4742	4.2716		2.4688
H17	6.2596	5.3594	3.8608	6.0299	3.3781	3.3773	2.1390	2.1428	1.0783	7.2624	6.2390	6.2390	4.2577	4.2757	2.4658	2.4688

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.736	C1	C2	O4	120.786
C2	C1	H10	108.541	C2	C1	H11	110.929
C2	C1	H12	110.929	C2	C3	C5	122.607
C2	C3	C6	118.144	C3	C2	O4	120.478
C3	C5	C7	120.365	C3	C5	H13	120.657
C3	C6	C8	120.413	C3	C6	H14	118.616
C5	C3	C6	119.250	C5	C7	C9	119.990
C5	C7	H15	119.861	C6	C8	C9	120.019
C6	C8	H16	119.919	C7	C5	H13	118.978
C7	C9	C8	119.964	C7	C9	H17	119.996
C8	C6	H14	120.972	C8	C9	H17	120.040
C9	C7	H15	120.149	C9	C8	H16	120.062
H10	C1	H11	109.324	H10	C1	H12	109.324
H11	C1	H12	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)