CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-383.858239
Energy at 298.15K	-383.866196
HF Energy	-382.559651
Nuclear repulsion energy	400.410951

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3076	6.56
2	A'	3233	3072	9.23
3	A'	3225	3064	12.97
4	A'	3215	3055	6.23
5	A'	3204	3045	2.07
6	A'	3204	3044	7.70
7	A'	3081	2927	2.23
8	A'	1755	1667	97.56
9	A'	1647	1565	8.66
10	A'	1629	1548	6.44
11	A'	1522	1446	1.71
12	A'	1493	1418	9.53
13	A'	1477	1404	17.41
14	A'	1457	1384	2.79
15	A'	1398	1328	59.59
16	A'	1334	1268	6.13
17	A'	1300	1235	148.58
18	A'	1201	1141	6.03
19	A'	1182	1123	0.31
20	A'	1108	1053	5.89
21	A'	1101	1046	0.72
22	A'	1046	994	4.20
23	A'	1005	955	0.67
24	A'	969	921	22.84
25	A'	741	704	2.30
26	A'	620	589	0.66
27	A'	594	565	24.44
28	A'	461	438	0.31
29	A'	366	347	0.59
30	A'	220	209	4.30
31	A"	3167	3009	6.71
32	A"	1497	1423	10.65
33	A"	1041	989	0.59
34	A"	920	874	0.31
35	A"	901	856	0.22
36	A"	880	837	0.78
37	A"	837	795	0.25
38	A"	728	691	73.94
39	A"	588	559	13.69
40	A"	408	387	0.51
41	A"	394	374	0.11
42	A"	381	362	0.00
43	A"	175	167	0.17
44	A"	148	141	0.02
45	A"	43	41	2.77

Unscaled Zero Point Vibrational Energy (zpe) 30065.0 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 28567.7 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 MP2/6-311G**

A	B	C
0.12238	0.04046	0.03058

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.684	2.183	0.000
C2	0.248	1.697	0.000
C3	0.000	0.214	0.000
O4	-0.686	2.484	0.000
C5	1.044	-0.725	0.000
C6	-1.331	-0.233	0.000
C7	0.756	-2.094	0.000
C8	-1.614	-1.599	0.000
C9	-0.571	-2.533	0.000
H10	1.682	3.274	0.000
H11	2.213	1.815	0.885
H12	2.213	1.815	-0.885
H13	2.079	-0.398	0.000
H14	-2.124	0.509	0.000
H15	1.568	-2.816	0.000
H16	-2.647	-1.938	0.000
H17	-0.792	-3.597	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5167	2.5913	2.3891	2.9784	3.8644	4.3767	5.0185	5.2284	1.0902	1.0942	1.0942	2.6119	4.1602	5.0003	5.9784	6.2886
C2	1.5167		1.5032	1.2209	2.5495	2.4936	3.8247	3.7853	4.3089	2.1315	2.1578	2.1578	2.7827	2.6527	4.7017	4.6463	5.3952
C3	2.5913	1.5032		2.3708	1.4041	1.4044	2.4288	2.4275	2.8064	3.4913	2.8705	2.8705	2.1673	2.1442	3.4117	3.4110	3.8928
O4	2.3891	1.2209	2.3708		3.6452	2.7923	4.7993	4.1866	5.0185	2.4962	3.1032	3.1032	3.9937	2.4431	5.7588	4.8368	6.0819
C5	2.9784	2.5495	1.4041	3.6452		2.4254	1.3984	2.7978	2.4242	4.0495	2.9327	2.9327	1.0856	3.3993	2.1552	3.8842	3.4083
C6	3.8644	2.4936	1.4044	2.7923	2.4254		2.7967	1.3947	2.4229	4.6236	4.1875	4.1875	3.4142	1.0855	3.8831	2.1532	3.4073
C7	4.3767	3.8247	2.4288	4.7993	1.3984	2.7967		2.4219	1.3984	5.4466	4.2638	4.2638	2.1501	3.8820	1.0864	3.4065	2.1580
C8	5.0185	3.7853	2.4275	4.1866	2.7978	1.3947	2.4219		1.4008	5.8827	5.2038	5.2038	3.8833	2.1682	3.4075	1.0864	2.1613
C9	5.2284	4.3089	2.8064	5.0185	2.4242	2.4229	1.3984	1.4008		6.2289	5.2382	5.2382	3.4029	3.4156	2.1580	2.1592	1.0864
H10	1.0902	2.1315	3.4913	2.4962	4.0495	4.6236	5.4466	5.8827	6.2289		1.7865	1.7865	3.6934	4.7043	6.0902	6.7747	7.3026
H11	1.0942	2.1578	2.8705	3.1032	2.9327	4.1875	4.2638	5.2038	5.2382	1.7865		1.7691	2.3873	4.6144	4.7580	6.2028	6.2529
H12	1.0942	2.1578	2.8705	3.1032	2.9327	4.1875	4.2638	5.2038	5.2382	1.7865	1.7691		2.3873	4.6144	4.7580	6.2028	6.2529
H13	2.6119	2.7827	2.1673	3.9937	1.0856	3.4142	2.1501	3.8833	3.4029	3.6934	2.3873	2.3873		4.2995	2.4704	4.9697	4.2979
H14	4.1602	2.6527	2.1442	2.4431	3.3993	1.0855	3.8820	2.1682	3.4156	4.7043	4.6144	4.6144	4.2995		4.9683	2.5018	4.3168
H15	5.0003	4.7017	3.4117	5.7588	2.1552	3.8831	1.0864	3.4075	2.1580	6.0902	4.7580	4.7580	2.4704	4.9683		4.3053	2.4861
H16	5.9784	4.6463	3.4110	4.8368	3.8842	2.1532	3.4065	1.0864	2.1592	6.7747	6.2028	6.2028	4.9697	2.5018	4.3053		2.4888
H17	6.2886	5.3952	3.8928	6.0819	3.4083	3.4073	2.1580	2.1613	1.0864	7.3026	6.2529	6.2529	4.2979	4.3168	2.4861	2.4888

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.199	C1	C2	O4	121.167
C2	C1	H10	108.595	C2	C1	H11	110.434
C2	C1	H12	110.434	C2	C3	C5	122.504
C2	C3	C6	118.057	C3	C2	O4	120.634
C3	C5	C7	120.146	C3	C5	H13	120.492
C3	C6	C8	120.275	C3	C6	H14	118.330
C5	C3	C6	119.439	C5	C7	C9	120.174
C5	C7	H15	119.787	C6	C8	C9	120.153
C6	C8	H16	119.899	C7	C5	H13	119.363
C7	C9	C8	119.813	C7	C9	H17	120.040
C8	C6	H14	121.395	C8	C9	H17	120.147
C9	C7	H15	120.039	C9	C8	H16	119.948
H10	C1	H11	109.741	H10	C1	H12	109.741
H11	C1	H12	107.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)