CCCBDB calculation results Page

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.027878
HF Energy	-0.027878
Nuclear repulsion energy	233.972052

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 PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2788	2962	80.28
2	A'	2765	2938	92.68
3	A'	2756	2928	212.58
4	A'	2748	2920	78.19
5	A'	2744	2916	20.61
6	A'	2729	2899	96.87
7	A'	2688	2856	103.20
8	A'	1782	1893	370.76
9	A'	1645	1747	37.83
10	A'	1637	1739	22.96
11	A'	1508	1602	14.77
12	A'	1478	1570	17.93
13	A'	1330	1413	204.24
14	A'	1315	1397	321.60
15	A'	1302	1383	6.34
16	A'	1237	1314	3.92
17	A'	1222	1298	18.29
18	A'	1215	1291	37.42
19	A'	1185	1259	68.06
20	A'	1155	1228	14.87
21	A'	1132	1202	3.73
22	A'	1086	1154	12.65
23	A'	1005	1068	18.79
24	A'	974	1034	3.61
25	A'	779	828	5.44
26	A'	598	635	1.11
27	A'	565	601	28.65
28	A'	452	480	2.32
29	A'	355	377	1.41
30	A'	202	215	4.65
31	A"	2693	2861	112.74
32	A"	1230	1307	80.43
33	A"	1024	1088	78.37
34	A"	991	1053	0.16
35	A"	977	1038	0.81
36	A"	946	1005	4.16
37	A"	882	937	0.27
38	A"	798	848	85.46
39	A"	653	694	42.22
40	A"	555	589	0.01
41	A"	393	418	0.54
42	A"	348	370	0.01
43	A"	142	151	0.01
44	A"	119	126	0.57
45	A"	10i	11i	5.21

Unscaled Zero Point Vibrational Energy (zpe) 28057.8 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 29808.6 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 PM6

A	B	C
0.12282	0.04061	0.03070

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

Geometric Data calculated at PM6

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.607	2.222	0.000
C2	0.199	1.698	0.000
C3	0.000	0.214	0.000
O4	-0.749	2.456	0.000
C5	1.066	-0.695	0.000
C6	-1.321	-0.266	0.000
C7	0.814	-2.070	0.000
C8	-1.571	-1.640	0.000
C9	-0.503	-2.543	0.000
H10	1.610	3.324	0.000
H11	2.165	1.898	0.888
H12	2.165	1.898	-0.888
H13	2.097	-0.342	0.000
H14	-2.148	0.451	0.000
H15	1.645	-2.774	0.000
H16	-2.596	-2.007	0.000
H17	-0.696	-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		1.5025	2.5717	2.3677	2.9671	3.8423	4.3649	5.0017	5.2114	1.1016	1.0974	1.0974	2.6107	4.1515	4.9965	5.9626	6.2757
C2	1.5025		1.4969	1.2140	2.5455	2.4835	3.8179	3.7784	4.2987	2.1530	2.1663	2.1663	2.7865	2.6574	4.7000	4.6410	5.3885
C3	2.5717	1.4969		2.3637	1.4014	1.4054	2.4251	2.4305	2.8028	3.5017	2.8825	2.8825	2.1695	2.1608	3.4111	3.4168	3.8927
O4	2.3677	1.2140	2.3637		3.6369	2.7819	4.7886	4.1781	5.0053	2.5139	3.0970	3.0970	3.9914	2.4447	5.7521	4.8301	6.0721
C5	2.9671	2.5455	1.4014	3.6369		2.4250	1.3978	2.8013	2.4240	4.0557	2.9528	2.9528	1.0896	3.4123	2.1579	3.8904	3.4109
C6	3.8423	2.4835	1.4054	2.7819	2.4250		2.7946	1.3965	2.4191	4.6346	4.1977	4.1977	3.4183	1.0951	3.8834	2.1579	3.4070
C7	4.3649	3.8179	2.4251	4.7886	1.3978	2.7946		2.4234	1.3992	5.4524	4.2845	4.2845	2.1521	3.8896	1.0888	3.4112	2.1608
C8	5.0017	3.7784	2.4305	4.1781	2.8013	1.3965	2.4234		1.3986	5.8959	5.2214	5.2214	3.8908	2.1695	3.4095	1.0891	2.1605
C9	5.2114	4.2987	2.8028	5.0053	2.4240	2.4191	1.3992	1.3986		6.2358	5.2560	5.2560	3.4062	3.4163	2.1597	2.1614	1.0899
H10	1.1016	2.1530	3.5017	2.5139	4.0557	4.6346	5.4524	5.8959	6.2358		1.7688	1.7688	3.6981	4.7303	6.0981	6.7905	7.3127
H11	1.0974	2.1663	2.8825	3.0970	2.9528	4.1977	4.2845	5.2214	5.2560	1.7688		1.7750	2.4104	4.6347	4.7840	6.2213	6.2747
H12	1.0974	2.1663	2.8825	3.0970	2.9528	4.1977	4.2845	5.2214	5.2560	1.7688	1.7750		2.4104	4.6347	4.7840	6.2213	6.2747
H13	2.6107	2.7865	2.1695	3.9914	1.0896	3.4183	2.1521	3.8908	3.4062	3.6981	2.4104	2.4104		4.3182	2.4737	4.9799	4.3030
H14	4.1515	2.6574	2.1608	2.4447	3.4123	1.0951	3.8896	2.1695	3.4163	4.7303	4.6347	4.6347	4.3182		4.9784	2.4983	4.3182
H15	4.9965	4.7000	3.4111	5.7521	2.1579	3.8834	1.0888	3.4095	2.1597	6.0981	4.7840	4.7840	2.4737	4.9784		4.3100	2.4872
H16	5.9626	4.6410	3.4168	4.8301	3.8904	2.1579	3.4112	1.0891	2.1614	6.7905	6.2213	6.2213	4.9799	2.4983	4.3100		2.4903
H17	6.2757	5.3885	3.8927	6.0721	3.4109	3.4070	2.1608	2.1605	1.0899	7.3127	6.2747	6.2747	4.3030	4.3182	2.4872	2.4903

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.057	C1	C2	O4	120.928
C2	C1	H10	110.595	C2	C1	H11	111.926
C2	C1	H12	111.926	C2	C3	C5	122.832
C2	C3	C6	117.640	C3	C2	O4	121.015
C3	C5	C7	120.077	C3	C5	H13	120.623
C3	C6	C8	120.330	C3	C6	H14	119.060
C5	C3	C6	119.528	C5	C7	C9	120.148
C5	C7	H15	119.899	C6	C8	C9	119.877
C6	C8	H16	119.983	C7	C5	H13	119.300
C7	C9	C8	120.040	C7	C9	H17	119.968
C8	C6	H14	120.610	C8	C9	H17	119.992
C9	C7	H15	119.953	C9	C8	H16	120.140
H10	C1	H11	107.098	H10	C1	H12	107.098
H11	C1	H12	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PM6

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: PM6

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)