All results from a given calculation for CH₃COC₆H₅ (acetophenone)

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-384.104243
Energy at 298.15K	-384.112542
HF Energy	-382.603087
Nuclear repulsion energy	401.996055

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/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	3242	3078	7.21
2	A	3238	3075	6.91
3	A	3230	3067	7.65
4	A	3220	3058	4.67
5	A	3209	3047	0.11
6	A	3206	3044	7.42
7	A	3164	3004	4.06
8	A	3081	2925	1.79
9	A	1739	1652	106.74
10	A	1646	1563	10.17
11	A	1629	1546	7.12
12	A	1522	1445	1.96
13	A	1493	1418	10.16
14	A	1483	1408	11.11
15	A	1480	1406	10.74
16	A	1468	1394	6.59
17	A	1389	1319	65.92
18	A	1335	1268	5.27
19	A	1301	1235	138.84
20	A	1198	1137	7.64
21	A	1180	1121	0.42
22	A	1106	1050	6.09
23	A	1098	1043	1.03
24	A	1047	994	6.04
25	A	1043	990	0.39
26	A	1013	962	0.88
27	A	985	935	0.17
28	A	972	923	0.10
29	A	966	918	21.29
30	A	930	883	1.90
31	A	862	818	0.16
32	A	763	725	51.93
33	A	741	704	2.09
34	A	694	659	19.99
35	A	618	587	0.64
36	A	592	562	23.92
37	A	591	561	10.86
38	A	461	438	0.42
39	A	424	402	0.36
40	A	407	386	0.01
41	A	364	346	0.69
42	A	218	207	4.59
43	A	173	164	0.17
44	A	153	145	0.00
45	A	55	52	3.10

Unscaled Zero Point Vibrational Energy (zpe) 30362.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 28829.6 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 MP2/cc-pVTZ

A	B	C
0.12322	0.04082	0.03084

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.461	0.857	0.706
C2	1.705	-0.144	-0.125
C3	0.212	-0.055	-0.056
O4	2.256	-1.020	-0.768
C5	-0.445	1.150	-0.318
C6	-0.532	-1.194	0.258
C7	-1.836	1.211	-0.280
C8	-1.921	-1.125	0.322
C9	-2.574	0.076	0.050
H10	3.532	0.714	0.598
H11	2.199	1.875	0.413
H12	2.181	0.749	1.754
H13	0.126	2.033	-0.572
H14	-0.019	-2.128	0.444
H15	-2.341	2.140	-0.501
H16	-2.492	-2.007	0.574
H17	-3.653	0.127	0.091

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5054	2.5437	2.3960	3.0946	3.6554	4.4222	4.8243	5.1374	1.0867	1.0903	1.0904	2.9093	3.8900	5.1148	5.7233	6.1882
C2	1.5054		1.4972	1.2185	2.5166	2.4999	3.7940	3.7822	4.2883	2.1448	2.1471	2.1349	2.7258	2.6893	4.6616	4.6448	5.3693
C3	2.5437	1.4972		2.3705	1.3974	1.3956	2.4176	2.4155	2.7912	3.4706	2.8093	2.7928	2.1526	2.1449	3.3965	3.3940	3.8722
O4	2.3960	1.2185	2.3705		3.4942	2.9759	4.6862	4.3184	5.0206	2.5498	3.1269	3.0819	3.7276	2.8067	5.5855	5.0325	6.0810
C5	3.0946	2.5166	1.3974	3.4942		2.4154	1.3927	2.7861	2.4133	4.1046	2.8371	3.3690	1.0819	3.3925	2.1471	3.8672	3.3926
C6	3.6554	2.4999	1.3956	2.9759	2.4154		2.7878	1.3925	2.4143	4.5024	4.1104	3.6565	3.3963	1.0815	3.8690	2.1462	3.3937
C7	4.4222	3.7940	2.4176	4.6862	1.3927	2.7878		2.4131	1.3935	5.4620	4.1473	4.5259	2.1476	3.8692	1.0812	3.3931	2.1486
C8	4.8243	3.7822	2.4155	4.3184	2.7861	1.3925	2.4131		1.3938	5.7615	5.0966	4.7312	3.8680	2.1535	3.3933	1.0811	2.1496
C9	5.1374	4.2883	2.7912	5.0206	2.4133	2.4143	1.3935	1.3938		6.1645	5.1139	5.0961	3.3929	3.3973	2.1494	2.1494	1.0810
H10	1.0867	2.1448	3.4706	2.5498	4.1046	4.5024	5.4620	5.7615	6.1645		1.7772	1.7793	3.8350	4.5515	6.1434	6.6109	7.2275
H11	1.0903	2.1471	2.8093	3.1269	2.8371	4.1104	4.1473	5.0966	5.1139	1.7772		1.7512	2.3002	4.5763	4.6390	6.0911	6.1163
H12	1.0904	2.1349	2.7928	3.0819	3.3690	3.6565	4.5259	4.7312	5.0961	1.7793	1.7512		3.3589	3.8513	5.2415	5.5523	6.0985
H13	2.9093	2.7258	2.1526	3.7276	1.0819	3.3963	2.1476	3.8680	3.3929	3.8350	2.3002	3.3589		4.2859	2.4712	4.9491	4.2851
H14	3.8900	2.6893	2.1449	2.8067	3.3925	1.0815	3.8692	2.1535	3.3973	4.5515	4.5763	3.8513	4.2859		4.9502	2.4794	4.2912
H15	5.1148	4.6616	3.3965	5.5855	2.1471	3.8690	1.0812	3.3933	2.1494	6.1434	4.6390	5.2415	2.4712	4.9502		4.2871	2.4755
H16	5.7233	4.6448	3.3940	5.0325	3.8672	2.1462	3.3931	1.0811	2.1494	6.6109	6.0911	5.5523	4.9491	2.4794	4.2871		2.4765
H17	6.1882	5.3693	3.8722	6.0810	3.3926	3.3937	2.1486	2.1496	1.0810	7.2275	6.1163	6.0985	4.2851	4.2912	2.4755	2.4765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	115.808		C1	C2	O4	122.841
C2	C1	H10	110.634		C2	C1	H11	110.595
C2	C1	H12	109.620		C2	C3	C5	120.746
C2	C3	C6	119.533		C3	C2	O4	121.257
C3	C5	C7	120.108		C3	C5	H13	119.976
C3	C6	C8	120.072		C3	C6	H14	119.427
C5	C3	C6	119.716		C5	C7	C9	120.033
C5	C7	H15	119.912		C6	C8	C9	120.115
C6	C8	H16	119.842		C7	C5	H13	119.903
C7	C9	C8	119.936		C7	C9	H17	120.000
C8	C6	H14	120.500		C8	C9	H17	120.064
C9	C7	H15	120.055		C9	C8	H16	120.040
H10	C1	H11	109.444		H10	C1	H12	109.628
H11	C1	H12	106.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability