All results from a given calculation for CH₃COC₆H₅ (acetophenone)

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-384.243217
Energy at 298.15K	-384.251698
HF Energy	-382.604161
Nuclear repulsion energy	403.848038

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3259	3094	5.94
2	A	3254	3090	8.21
3	A	3243	3079	6.24
4	A	3229	3066	5.28
5	A	3214	3051	0.04
6	A	3209	3047	6.86
7	A	3168	3008	3.75
8	A	3098	2941	1.78
9	A	1751	1662	107.24
10	A	1663	1579	10.92
11	A	1641	1558	7.76
12	A	1535	1458	2.32
13	A	1505	1429	10.43
14	A	1494	1418	13.29
15	A	1492	1417	5.39
16	A	1481	1406	11.31
17	A	1397	1326	73.04
18	A	1344	1276	4.53
19	A	1315	1248	131.18
20	A	1213	1152	7.70
21	A	1198	1137	1.01
22	A	1116	1060	6.70
23	A	1109	1052	1.68
24	A	1057	1003	7.17
25	A	1056	1002	0.05
26	A	1028	976	0.70
27	A	1021	969	0.50
28	A	1006	955	0.00
29	A	973	924	19.54
30	A	964	916	3.13
31	A	886	841	0.08
32	A	800	760	36.38
33	A	749	711	1.95
34	A	727	690	33.83
35	A	625	593	0.61
36	A	611	580	11.47
37	A	598	567	23.75
38	A	469	445	0.47
39	A	438	416	0.40
40	A	418	397	0.01
41	A	369	351	0.76
42	A	221	210	4.65
43	A	188	178	0.19
44	A	160	152	0.00
45	A	61	58	3.11

Unscaled Zero Point Vibrational Energy (zpe) 30675.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 29123.3 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=FULL/cc-pVTZ

A	B	C
0.12433	0.04122	0.03113

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.444	0.846	0.716
C2	1.695	-0.141	-0.126
C3	0.211	-0.054	-0.056
O4	2.247	-1.004	-0.780
C5	-0.443	1.143	-0.320
C6	-0.527	-1.187	0.259
C7	-1.827	1.204	-0.280
C8	-1.910	-1.120	0.323
C9	-2.561	0.074	0.050
H10	3.513	0.707	0.606
H11	2.179	1.862	0.439
H12	2.165	0.720	1.759
H13	0.125	2.022	-0.576
H14	-0.016	-2.116	0.447
H15	-2.331	2.129	-0.502
H16	-2.478	-1.999	0.575
H17	-3.635	0.124	0.092

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4982	2.5282	2.3869	3.0819	3.6289	4.4006	4.7934	5.1085	1.0832	1.0869	1.0870	2.9034	3.8594	5.0923	5.6865	6.1542
C2	1.4982		1.4877	1.2151	2.5014	2.4854	3.7731	3.7619	4.2654	2.1356	2.1373	2.1248	2.7100	2.6743	4.6367	4.6207	5.3413
C3	2.5282	1.4877		2.3601	1.3899	1.3881	2.4058	2.4037	2.7778	3.4523	2.7912	2.7764	2.1419	2.1339	3.3804	3.3778	3.8537
O4	2.3869	1.2151	2.3601		3.4720	2.9677	4.6604	4.3020	4.9972	2.5397	3.1151	3.0697	3.7008	2.8038	5.5538	5.0148	6.0527
C5	3.0819	2.5014	1.3899	3.4720		2.4026	1.3861	2.7727	2.4018	4.0860	2.8228	3.3619	1.0770	3.3750	2.1374	3.8489	3.3767
C6	3.6289	2.4854	1.3881	2.9677	2.4026		2.7744	1.3859	2.4029	4.4754	4.0810	3.6237	3.3791	1.0765	3.8506	2.1364	3.3778
C7	4.4006	3.7731	2.4058	4.6604	1.3861	2.7744		2.4023	1.3873	5.4357	4.1232	4.5087	2.1372	3.8507	1.0763	3.3781	2.1390
C8	4.7934	3.7619	2.4037	4.3020	2.7727	1.3859	2.4023		1.3876	5.7294	5.0625	4.6958	3.8496	2.1433	3.3782	1.0762	2.1398
C9	5.1085	4.2654	2.7778	4.9972	2.4018	2.4029	1.3873	1.3876		6.1326	5.0817	5.0671	3.3769	3.3813	2.1399	2.1400	1.0759
H10	1.0832	2.1356	3.4523	2.5397	4.0860	4.4754	5.4357	5.7294	6.1326		1.7723	1.7742	3.8209	4.5219	6.1152	6.5735	7.1906
H11	1.0869	2.1373	2.7912	3.1151	2.8228	4.0810	4.1232	5.0625	5.0817	1.7723		1.7464	2.2962	4.5436	4.6147	6.0510	6.0789
H12	1.0870	2.1248	2.7764	3.0697	3.3619	3.6237	4.5087	4.6958	5.0671	1.7742	1.7464		3.3625	3.8103	5.2258	5.5086	6.0645
H13	2.9034	2.7100	2.1419	3.7008	1.0770	3.3791	2.1372	3.8496	3.3769	3.8209	2.2962	3.3625		4.2642	2.4595	4.9259	4.2651
H14	3.8594	2.6743	2.1339	2.8038	3.3750	1.0765	3.8507	2.1433	3.3813	4.5219	4.5436	3.8103	4.2642		4.9269	2.4680	4.2712
H15	5.0923	4.6367	3.3804	5.5538	2.1374	3.8506	1.0763	3.3782	2.1399	6.1152	4.6147	5.2258	2.4595	4.9269		4.2682	2.4647
H16	5.6865	4.6207	3.3778	5.0148	3.8489	2.1364	3.3781	1.0762	2.1400	6.5735	6.0510	5.5086	4.9259	2.4680	4.2682		2.4657
H17	6.1542	5.3413	3.8537	6.0527	3.3767	3.3778	2.1390	2.1398	1.0759	7.1906	6.0789	6.0645	4.2651	4.2712	2.4647	2.4657

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	115.712		C1	C2	O4	122.867
C2	C1	H10	110.619		C2	C1	H11	110.532
C2	C1	H12	109.526		C2	C3	C5	120.711
C2	C3	C6	119.555		C3	C2	O4	121.334
C3	C5	C7	120.145		C3	C5	H13	119.980
C3	C6	C8	120.109		C3	C6	H14	119.405
C5	C3	C6	119.728		C5	C7	C9	119.996
C5	C7	H15	119.938		C6	C8	C9	120.077
C6	C8	H16	119.860		C7	C5	H13	119.864
C7	C9	C8	119.928		C7	C9	H17	120.008
C8	C6	H14	120.486		C8	C9	H17	120.063
C9	C7	H15	120.065		C9	C8	H16	120.060
H10	C1	H11	109.508		H10	C1	H12	109.677
H11	C1	H12	106.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability