CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-383.939693
Energy at 298.15K	-383.948012
HF Energy	-382.510881
Nuclear repulsion energy	401.698694

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3078	6.03
2	A'	3255	3075	4.84
3	A'	3247	3067	6.04
4	A'	3239	3059	3.79
5	A'	3233	3053	6.10
6	A'	3228	3049	0.19
7	A'	3107	2935	1.05
8	A'	1761	1663	98.05
9	A'	1643	1552	9.31
10	A'	1627	1537	5.58
11	A'	1523	1438	1.44
12	A'	1495	1412	8.24
13	A'	1479	1397	15.73
14	A'	1469	1387	5.09
15	A'	1398	1321	59.35
16	A'	1335	1261	7.07
17	A'	1305	1233	148.28
18	A'	1207	1140	8.37
19	A'	1189	1123	0.49
20	A'	1111	1049	5.30
21	A'	1100	1039	0.92
22	A'	1049	991	4.48
23	A'	1007	951	0.73
24	A'	968	914	19.65
25	A'	740	699	2.00
26	A'	615	581	0.63
27	A'	589	557	24.63
28	A'	460	434	0.39
29	A'	364	344	0.77
30	A'	219	207	4.62
31	A"	3196	3019	2.55
32	A"	1504	1420	9.18
33	A"	1048	990	1.02
34	A"	985	930	0.44
35	A"	962	909	0.42
36	A"	930	878	1.44
37	A"	871	823	0.17
38	A"	771	729	43.49
39	A"	691	653	13.77
40	A"	596	563	8.17
41	A"	424	401	0.08
42	A"	407	384	0.00
43	A"	197	187	0.24
44	A"	154	145	0.01
45	A"	59	56	2.78

Unscaled Zero Point Vibrational Energy (zpe) 30508.6 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 28815.4 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 MP2/6-31G(2df,p)

A	B	C
0.12298	0.04078	0.03080

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.658	2.191	0.000
C2	0.230	1.691	0.000
C3	0.000	0.213	0.000
O4	-0.710	2.468	0.000
C5	1.049	-0.713	0.000
C6	-1.323	-0.243	0.000
C7	0.774	-2.080	0.000
C8	-1.595	-1.607	0.000
C9	-0.546	-2.528	0.000
H10	1.646	3.279	0.000
H11	2.192	1.829	0.881
H12	2.192	1.829	-0.881
H13	2.078	-0.377	0.000
H14	-2.118	0.494	0.000
H15	1.590	-2.793	0.000
H16	-2.621	-1.954	0.000
H17	-0.757	-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		1.5129	2.5807	2.3845	2.9673	3.8488	4.3607	4.9997	5.2080	1.0880	1.0919	1.0919	2.6021	4.1394	4.9843	5.9574	6.2661
C2	1.5129		1.4957	1.2201	2.5397	2.4807	3.8093	3.7684	4.2897	2.1274	2.1552	2.1552	2.7738	2.6352	4.6856	4.6276	5.3736
C3	2.5807	1.4957		2.3645	1.3992	1.3999	2.4195	2.4193	2.7949	3.4795	2.8626	2.8626	2.1607	2.1362	3.4006	3.4011	3.8789
O4	2.3845	1.2201	2.3645		3.6355	2.7800	4.7838	4.1696	4.9991	2.4916	3.0997	3.0997	3.9843	2.4246	5.7422	4.8175	6.0599
C5	2.9673	2.5397	1.3992	3.6355		2.4182	1.3934	2.7901	2.4157	4.0364	2.9239	2.9239	1.0833	3.3886	2.1490	3.8740	3.3975
C6	3.8488	2.4807	1.3999	2.7800	2.4182		2.7876	1.3899	2.4136	4.6066	4.1750	4.1750	3.4046	1.0835	3.8715	2.1473	3.3958
C7	4.3607	3.8093	2.4195	4.7838	1.3934	2.7876		2.4154	1.3940	5.4286	4.2505	4.2505	2.1446	3.8708	1.0839	3.3977	2.1516
C8	4.9997	3.7684	2.4193	4.1696	2.7901	1.3899	2.4154		1.3962	5.8621	5.1884	5.1884	3.8733	2.1644	3.3983	1.0840	2.1546
C9	5.2080	4.2897	2.7949	4.9991	2.4157	2.4136	1.3940	1.3962		6.2066	5.2211	5.2211	3.3931	3.4063	2.1520	2.1535	1.0841
H10	1.0880	2.1274	3.4795	2.4916	4.0364	4.6066	5.4286	5.8621	6.2066		1.7819	1.7819	3.6814	4.6817	6.0720	6.7520	7.2781
H11	1.0919	2.1552	2.8626	3.0997	2.9239	4.1750	4.2505	5.1884	5.2211	1.7819		1.7624	2.3788	4.5971	4.7442	6.1854	6.2335
H12	1.0919	2.1552	2.8626	3.0997	2.9239	4.1750	4.2505	5.1884	5.2211	1.7819	1.7624		2.3788	4.5971	4.7442	6.1854	6.2335
H13	2.6021	2.7738	2.1607	3.9843	1.0833	3.4046	2.1446	3.8733	3.3931	3.6814	2.3788	2.3788		4.2856	2.4648	4.9573	4.2860
H14	4.1394	2.6352	2.1362	2.4246	3.3886	1.0835	3.8708	2.1644	3.4063	4.6817	4.5971	4.5971	4.2856		4.9547	2.4991	4.3060
H15	4.9843	4.6856	3.4006	5.7422	2.1490	3.8715	1.0839	3.3983	2.1520	6.0720	4.7442	4.7442	2.4648	4.9547		4.2940	2.4786
H16	5.9574	4.6276	3.4011	4.8175	3.8740	2.1473	3.3977	1.0840	2.1535	6.7520	6.1854	6.1854	4.9573	2.4991	4.2940		2.4816
H17	6.2661	5.3736	3.8789	6.0599	3.3975	3.3958	2.1516	2.1546	1.0841	7.2781	6.2335	6.2335	4.2860	4.3060	2.4786	2.4816

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.138	C1	C2	O4	121.125
C2	C1	H10	108.653	C2	C1	H11	110.629
C2	C1	H12	110.629	C2	C3	C5	122.609
C2	C3	C6	117.866	C3	C2	O4	120.737
C3	C5	C7	120.087	C3	C5	H13	120.469
C3	C6	C8	120.269	C3	C6	H14	118.115
C5	C3	C6	119.525	C5	C7	C9	120.144
C5	C7	H15	119.812	C6	C8	C9	120.059
C6	C8	H16	119.949	C7	C5	H13	119.444
C7	C9	C8	119.916	C7	C9	H17	119.996
C8	C6	H14	121.616	C8	C9	H17	120.088
C9	C7	H15	120.044	C9	C8	H16	119.993
H10	C1	H11	109.651	H10	C1	H12	109.651
H11	C1	H12	107.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)