All results from a given calculation for CH₃COC₆H₅ (acetophenone)

Vibrational Frequencies calculated at MP2=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-383.703930
Energy at 298.15K	-383.712080
HF Energy	-382.472966
Nuclear repulsion energy	401.042411

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/6-31G*

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	3257	3068	5.02
2	A	3251	3063	9.32
3	A	3243	3055	14.41
4	A	3234	3047	5.14
5	A	3233	3046	9.75
6	A	3224	3037	0.12
7	A	3194	3010	5.29
8	A	3110	2930	1.50
9	A	1761	1659	86.58
10	A	1679	1582	10.20
11	A	1659	1563	7.71
12	A	1555	1465	1.33
13	A	1538	1449	11.03
14	A	1534	1446	10.22
15	A	1509	1422	20.81
16	A	1476	1390	2.51
17	A	1440	1357	53.08
18	A	1366	1287	6.96
19	A	1329	1252	161.11
20	A	1235	1164	6.84
21	A	1219	1148	0.51
22	A	1134	1069	4.84
23	A	1122	1057	0.68
24	A	1067	1005	3.91
25	A	1066	1004	1.45
26	A	1023	964	0.70
27	A	989	932	19.01
28	A	922	868	0.82
29	A	907	854	0.43
30	A	887	835	0.60
31	A	846	797	0.38
32	A	753	710	1.77
33	A	744	701	67.68
34	A	632	595	0.69
35	A	609	574	13.49
36	A	600	566	25.42
37	A	525	495	1.03
38	A	469	442	0.58
39	A	414	390	0.10
40	A	398	375	0.00
41	A	372	351	0.68
42	A	225	212	4.71
43	A	184	173	0.24
44	A	152	144	0.01
45	A	53	50	3.11

Unscaled Zero Point Vibrational Energy (zpe) 30569.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 28802.3 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/6-31G*

A	B	C
0.12281	0.04062	0.03070

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	0.861	0.703
C2	1.706	-0.137	-0.131
C3	0.211	-0.048	-0.052
O4	2.254	-1.033	-0.765
C5	-0.451	1.156	-0.320
C6	-0.528	-1.193	0.258
C7	-1.844	1.211	-0.278
C8	-1.919	-1.129	0.322
C9	-2.579	0.071	0.053
H10	3.545	0.695	0.594
H11	2.232	1.887	0.405
H12	2.189	0.760	1.755
H13	0.117	2.047	-0.579
H14	-0.010	-2.131	0.442
H15	-2.357	2.143	-0.500
H16	-2.490	-2.019	0.573
H17	-3.664	0.118	0.096

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5093	2.5512	2.4057	3.1112	3.6635	4.4401	4.8367	5.1537	1.0914	1.0947	1.0949	2.9314	3.8964	5.1386	5.7393	6.2106
C2	1.5093		1.4997	1.2266	2.5225	2.5017	3.8003	3.7861	4.2940	2.1452	2.1586	2.1438	2.7374	2.6923	4.6734	4.6527	5.3807
C3	2.5512	1.4997		2.3774	1.3999	1.3980	2.4204	2.4186	2.7946	3.4768	2.8346	2.7989	2.1613	2.1523	3.4048	3.4024	3.8812
O4	2.4057	1.2266	2.3774		3.5086	2.9688	4.6976	4.3140	5.0246	2.5496	3.1452	3.0934	3.7528	2.7910	5.6050	5.0273	6.0898
C5	3.1112	2.5225	1.3999	3.5086		2.4202	1.3945	2.7911	2.4171	4.1259	2.8738	3.3817	1.0876	3.4028	2.1531	3.8778	3.4015
C6	3.6635	2.5017	1.3980	2.9688	2.4202		2.7919	1.3941	2.4176	4.5027	4.1383	3.6665	3.4072	1.0873	3.8787	2.1521	3.4021
C7	4.4401	3.8003	2.4204	4.6976	1.3945	2.7919		2.4166	1.3955	5.4841	4.1878	4.5393	2.1531	3.8790	1.0868	3.4020	2.1552
C8	4.8367	3.7861	2.4186	4.3140	2.7911	1.3941	2.4166		1.3958	5.7679	5.1320	4.7440	3.8786	2.1594	3.4020	1.0868	2.1560
C9	5.1537	4.2940	2.7946	5.0246	2.4171	2.4176	1.3955	1.3958		6.1799	5.1542	5.1098	3.4013	3.4056	2.1558	2.1561	1.0867
H10	1.0914	2.1452	3.4768	2.5496	4.1259	4.5027	5.4841	5.7679	6.1799		1.7837	1.7863	3.8673	4.5444	6.1748	6.6181	7.2495
H11	1.0947	2.1586	2.8346	3.1452	2.8738	4.1383	4.1878	5.1320	5.1542	1.7837		1.7596	2.3377	4.6010	4.6838	6.1307	6.1632
H12	1.0949	2.1438	2.7989	3.0934	3.3817	3.6665	4.5393	4.7440	5.1098	1.7863	1.7596		3.3759	3.8625	5.2596	5.5695	6.1177
H13	2.9314	2.7374	2.1613	3.7528	1.0876	3.4072	2.1531	3.8786	3.4013	3.8673	2.3377	3.3759		4.3019	2.4768	4.9654	4.2976
H14	3.8964	2.6923	2.1523	2.7910	3.4028	1.0873	3.8790	2.1594	3.4056	4.5444	4.6010	3.8625	4.3019		4.9657	2.4860	4.3039
H15	5.1386	4.6734	3.4048	5.6050	2.1531	3.8787	1.0868	3.4020	2.1558	6.1748	4.6838	5.2596	2.4768	4.9657		4.3004	2.4830
H16	5.7393	4.6527	3.4024	5.0273	3.8778	2.1521	3.4020	1.0868	2.1561	6.6181	6.1307	5.5695	4.9654	2.4860	4.3004		2.4843
H17	6.2106	5.3807	3.8812	6.0898	3.4015	3.4021	2.1552	2.1560	1.0867	7.2495	6.1632	6.1177	4.2976	4.3039	2.4830	2.4843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	115.957		C1	C2	O4	122.786
C2	C1	H10	110.112		C2	C1	H11	110.980
C2	C1	H12	109.793		C2	C3	C5	120.868
C2	C3	C6	119.346		C3	C2	O4	121.065
C3	C5	C7	120.036		C3	C5	H13	120.132
C3	C6	C8	120.045		C3	C6	H14	119.480
C5	C3	C6	119.765		C5	C7	C9	120.074
C5	C7	H15	119.882		C6	C8	C9	120.120
C6	C8	H16	119.824		C7	C5	H13	119.823
C7	C9	C8	119.944		C7	C9	H17	120.000
C8	C6	H14	120.475		C8	C9	H17	120.056
C9	C7	H15	120.043		C9	C8	H16	120.054
H10	C1	H11	109.360		H10	C1	H12	109.586
H11	C1	H12	106.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability