All results from a given calculation for CH₃COC₆H₅ (acetophenone)

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-383.825763
Energy at 298.15K	-383.833745
HF Energy	-382.499255
Nuclear repulsion energy	401.357506

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 MP3=FULL/6-31+G**

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	3311	3085	5.50
2	A	3304	3078	10.78
3	A	3295	3070	17.52
4	A	3285	3060	7.03
5	A	3275	3051	0.05
6	A	3260	3037	10.02
7	A	3213	2994	8.06
8	A	3135	2920	3.15
9	A	1843	1717	173.65
10	A	1708	1591	10.80
11	A	1685	1569	5.51
12	A	1577	1469	1.60
13	A	1532	1428	9.06
14	A	1528	1424	10.71
15	A	1526	1421	16.11
16	A	1449	1350	48.94
17	A	1386	1291	3.87
18	A	1344	1252	48.17
19	A	1332	1241	104.27
20	A	1236	1151	6.49
21	A	1207	1124	0.86
22	A	1137	1059	5.20
23	A	1130	1052	1.15
24	A	1072	998	4.50
25	A	1059	987	0.38
26	A	1031	961	0.52
27	A	998	930	20.39
28	A	951	886	0.42
29	A	934	870	0.27
30	A	905	843	0.49
31	A	861	802	0.29
32	A	760	708	1.56
33	A	746	695	87.96
34	A	638	594	0.76
35	A	609	567	28.48
36	A	588	548	16.05
37	A	473	441	1.03
38	A	434	405	0.07
39	A	383	356	0.04
40	A	373	348	0.64
41	A	372	346	0.37
42	A	224	208	5.22
43	A	164	153	0.01
44	A	140	130	0.01
45	A	25	23	3.87

Unscaled Zero Point Vibrational Energy (zpe) 30716.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 28615.3 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 MP3=FULL/6-31+G**

A	B	C
0.12328	0.04055	0.03069

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.486	0.835	0.722
C2	1.707	-0.137	-0.130
C3	0.209	-0.050	-0.055
O4	2.250	-1.003	-0.792
C5	-0.452	1.155	-0.320
C6	-0.532	-1.193	0.260
C7	-1.845	1.213	-0.276
C8	-1.924	-1.127	0.324
C9	-2.582	0.074	0.054
H10	3.552	0.672	0.603
H11	2.245	1.862	0.450
H12	2.210	0.708	1.768
H13	0.114	2.038	-0.578
H14	-0.020	-2.125	0.445
H15	-2.352	2.139	-0.496
H16	-2.492	-2.010	0.574
H17	-3.659	0.122	0.096

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5090	2.5632	2.3922	3.1331	3.6652	4.4602	4.8430	5.1677	1.0855	1.0893	1.0896	2.9600	3.8880	5.1563	5.7354	6.2174
C2	1.5090		1.5027	1.2167	2.5235	2.5063	3.8030	3.7912	4.2983	2.1440	2.1504	2.1380	2.7333	2.6953	4.6685	4.6516	5.3773
C3	2.5632	1.5027		2.3695	1.3996	1.3981	2.4212	2.4196	2.7958	3.4831	2.8383	2.8114	2.1544	2.1464	3.3981	3.3960	3.8747
O4	2.3922	1.2167	2.3695		3.4894	2.9800	4.6840	4.3222	5.0217	2.5389	3.1225	3.0789	3.7218	2.8179	5.5799	5.0362	6.0799
C5	3.1331	2.5235	1.3996	3.4894		2.4196	1.3950	2.7912	2.4176	4.1375	2.8922	3.4128	1.0797	3.3953	2.1472	3.8703	3.3949
C6	3.6652	2.5063	1.3981	2.9800	2.4196		2.7924	1.3949	2.4184	4.5031	4.1329	3.6620	3.3994	1.0793	3.8714	2.1465	3.3959
C7	4.4602	3.8030	2.4212	4.6840	1.3950	2.7924		2.4170	1.3958	5.4952	4.2042	4.5695	2.1467	3.8715	1.0791	3.3952	2.1491
C8	4.8430	3.7912	2.4196	4.3222	2.7912	1.3949	2.4170		1.3960	5.7711	5.1313	4.7483	3.8709	2.1528	3.3953	1.0791	2.1500
C9	5.1677	4.2983	2.7958	5.0217	2.4176	2.4184	1.3958	1.3960		6.1877	5.1623	5.1289	3.3943	3.3985	2.1499	2.1500	1.0790
H10	1.0855	2.1440	3.4831	2.5389	4.1375	4.5031	5.4952	5.7711	6.1877		1.7749	1.7774	3.8839	4.5397	6.1824	6.6126	7.2499
H11	1.0893	2.1504	2.8383	3.1225	2.8922	4.1329	4.2042	5.1313	5.1623	1.7749		1.7521	2.3726	4.5853	4.7012	6.1193	6.1649
H12	1.0896	2.1380	2.8114	3.0789	3.4128	3.6620	4.5695	4.7483	5.1289	1.7774	1.7521		3.4159	3.8406	5.2907	5.5611	6.1309
H13	2.9600	2.7333	2.1544	3.7218	1.0797	3.3994	2.1467	3.8709	3.3943	3.8839	2.3726	3.4159		4.2884	2.4690	4.9499	4.2845
H14	3.8880	2.6953	2.1464	2.8179	3.3953	1.0793	3.8715	2.1528	3.3985	4.5397	4.5853	3.8406	4.2884		4.9505	2.4778	4.2907
H15	5.1563	4.6685	3.3981	5.5799	2.1472	3.8714	1.0791	3.3953	2.1499	6.1824	4.7012	5.2907	2.4690	4.9505		4.2878	2.4759
H16	5.7354	4.6516	3.3960	5.0362	3.8703	2.1465	3.3952	1.0791	2.1500	6.6126	6.1193	5.5611	4.9499	2.4778	4.2878		2.4771
H17	6.2174	5.3773	3.8747	6.0799	3.3949	3.3959	2.1491	2.1500	1.0790	7.2499	6.1649	6.1309	4.2845	4.2907	2.4759	2.4771

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.659		C1	C2	O4	122.356
C2	C1	H10	110.388		C2	C1	H11	110.671
C2	C1	H12	109.667		C2	C3	C5	120.756
C2	C3	C6	119.495		C3	C2	O4	120.862
C3	C5	C7	120.082		C3	C5	H13	120.120
C3	C6	C8	120.065		C3	C6	H14	119.534
C5	C3	C6	119.738		C5	C7	C9	120.056
C5	C7	H15	119.880		C6	C8	C9	120.110
C6	C8	H16	119.826		C7	C5	H13	119.786
C7	C9	C8	119.935		C7	C9	H17	120.000
C8	C6	H14	120.400		C8	C9	H17	120.065
C9	C7	H15	120.064		C9	C8	H16	120.061
H10	C1	H11	109.403		H10	C1	H12	109.603
H11	C1	H12	107.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-383.825763
Energy at 298.15K	-383.833744
HF Energy	-382.499259
Nuclear repulsion energy	401.376877

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 MP3=FULL/6-31+G**

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'	3311	3085	5.42
2	A'	3304	3078	10.74
3	A'	3295	3070	17.64
4	A'	3285	3060	7.04
5	A'	3275	3051	0.04
6	A'	3260	3037	10.04
7	A'	3135	2921	3.14
8	A'	1843	1717	173.69
9	A'	1708	1591	10.77
10	A'	1685	1570	5.53
11	A'	1577	1469	1.59
12	A'	1532	1427	9.04
13	A'	1526	1421	16.10
14	A'	1449	1350	49.12
15	A'	1386	1291	3.81
16	A'	1344	1252	46.41
17	A'	1332	1241	105.95
18	A'	1236	1151	6.49
19	A'	1207	1124	0.86
20	A'	1137	1060	5.21
21	A'	1130	1052	1.14
22	A'	1072	998	4.50
23	A'	1031	961	0.52
24	A'	998	930	20.34
25	A'	760	708	1.57
26	A'	638	594	0.75
27	A'	609	567	28.50
28	A'	473	441	1.02
29	A'	373	348	0.64
30	A'	224	208	5.22
31	A"	3214	2994	8.03
32	A"	1528	1424	10.72
33	A"	1059	987	0.37
34	A"	951	886	0.42
35	A"	934	870	0.27
36	A"	905	843	0.49
37	A"	861	802	0.28
38	A"	746	695	87.95
39	A"	588	548	16.07
40	A"	434	405	0.07
41	A"	382	356	0.04
42	A"	372	346	0.37
43	A"	165	153	0.01
44	A"	140	130	0.01
45	A"	24	22	3.87

Unscaled Zero Point Vibrational Energy (zpe) 30717.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 28616.4 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 MP3=FULL/6-31+G**

A	B	C
0.12328	0.04056	0.03069

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.743	2.134	0.000
C2	0.294	1.688	0.000
C3	0.000	0.213	0.000
O4	-0.609	2.502	0.000
C5	1.017	-0.749	0.000
C6	-1.340	-0.200	0.000
C7	0.699	-2.109	0.000
C8	-1.656	-1.557	0.000
C9	-0.636	-2.515	0.000
H10	1.767	3.218	0.000
H11	2.263	1.757	0.880
H12	2.263	1.757	-0.880
H13	2.055	-0.450	0.000
H14	-2.116	0.551	0.000
H15	1.489	-2.845	0.000
H16	-2.690	-1.868	0.000
H17	-0.882	-3.567	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5161	2.5937	2.3813	2.9729	3.8672	4.3698	5.0173	5.2222	1.0846	1.0891	1.0891	2.6025	4.1708	4.9858	5.9725	6.2761
C2	1.5161		1.5037	1.2163	2.5419	2.4973	3.8188	3.7854	4.3045	2.1241	2.1573	2.1573	2.7695	2.6646	4.6883	4.6424	5.3849
C3	2.5937	1.5037		2.3685	1.4002	1.4026	2.4255	2.4237	2.8013	3.4860	2.8770	2.8770	2.1592	2.1423	3.4021	3.4013	3.8817
O4	2.3813	1.2163	2.3685		3.6353	2.7994	4.7935	4.1914	5.0169	2.4822	3.0949	3.0949	3.9765	2.4650	5.7447	4.8403	6.0752
C5	2.9729	2.5419	1.4002	3.6353		2.4203	1.3970	2.7923	2.4190	4.0375	2.9337	2.9337	1.0800	3.3916	2.1489	3.8724	3.3980
C6	3.8672	2.4973	1.4026	2.7994	2.4203		2.7933	1.3926	2.4192	4.6197	4.1936	4.1936	3.4042	1.0794	3.8734	2.1457	3.3978
C7	4.3698	3.8188	2.4255	4.7935	1.3970	2.7933		2.4189	1.3954	5.4336	4.2625	4.2625	2.1429	3.8726	1.0800	3.3976	2.1502
C8	5.0173	3.7854	2.4237	4.1914	2.7923	1.3926	2.4189		1.3992	5.8751	5.2067	5.2067	3.8722	2.1569	3.3990	1.0801	2.1543
C9	5.2222	4.3045	2.8013	5.0169	2.4190	2.4192	1.3954	1.3992		6.2164	5.2371	5.2371	3.3920	3.4038	2.1511	2.1532	1.0804
H10	1.0846	2.1241	3.4860	2.4822	4.0375	4.6197	5.4336	5.8751	6.2164		1.7761	1.7761	3.6794	4.7107	6.0700	6.7630	7.2839
H11	1.0891	2.1573	2.8770	3.0949	2.9337	4.1936	4.2625	5.2067	5.2371	1.7761		1.7600	2.3851	4.6258	4.7493	6.2006	6.2456
H12	1.0891	2.1573	2.8770	3.0949	2.9337	4.1936	4.2625	5.2067	5.2371	1.7761	1.7600		2.3851	4.6258	4.7493	6.2006	6.2456
H13	2.6025	2.7695	2.1592	3.9765	1.0800	3.4042	2.1429	3.8722	3.3920	3.6794	2.3851	2.3851		4.2887	2.4614	4.9523	4.2825
H14	4.1708	2.6646	2.1423	2.4650	3.3916	1.0794	3.8726	2.1569	3.4038	4.7107	4.6258	4.6258	4.2887		4.9526	2.4862	4.2986
H15	4.9858	4.6883	3.4021	5.7447	2.1489	3.8734	1.0800	3.3990	2.1511	6.0700	4.7493	4.7493	2.4614	4.9526		4.2921	2.4784
H16	5.9725	4.6424	3.4013	4.8403	3.8724	2.1457	3.3976	1.0801	2.1532	6.7630	6.2006	6.2006	4.9523	2.4862	4.2921		2.4811
H17	6.2761	5.3849	3.8817	6.0752	3.3980	3.3978	2.1502	2.1543	1.0804	7.2839	6.2456	6.2456	4.2825	4.2986	2.4784	2.4811

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	118.388		C1	C2	O4	120.876
C2	C1	H10	108.374		C2	C1	H11	110.740
C2	C1	H12	110.740		C2	C3	C5	122.134
C2	C3	C6	118.432		C3	C2	O4	120.736
C3	C5	C7	120.253		C3	C5	H13	120.503
C3	C6	C8	120.253		C3	C6	H14	118.762
C5	C3	C6	119.434		C5	C7	C9	120.054
C5	C7	H15	119.803		C6	C8	C9	120.118
C6	C8	H16	119.871		C7	C5	H13	119.244
C7	C9	C8	119.889		C7	C9	H17	120.024
C8	C6	H14	120.985		C8	C9	H17	120.087
C9	C7	H15	120.143		C9	C8	H16	120.011
H10	C1	H11	109.589		H10	C1	H12	109.589
H11	C1	H12	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability