CCCBDB calculation results Page

using model chemistry: MP2/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	CS	³A^"

State

Conformation

minimum conformation

conformer description

state description

yes

C2V

¹A₁

yes

³A^"

State 1 (¹A₁)

Jump to S2C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-192.523905
Energy at 298.15K	-192.529890
HF Energy	-191.959701
Nuclear repulsion energy	119.012314

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 MP2/6-31G*

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	3236	3051	5.01	61.19	0.65	0.79
2	A	3184	3002	0.00	8.01	0.75	0.86
3	A	3109	2932	4.67	182.11	0.01	0.02
4	A	1791	1689	89.45	5.30	0.51	0.68
5	A	1534	1447	25.08	31.99	0.73	0.84
6	A	1528	1441	0.01	30.32	0.75	0.86
7	A	1443	1361	13.97	1.63	0.75	0.85
8	A	1115	1052	0.12	5.20	0.58	0.74
9	A	922	870	0.00	4.32	0.75	0.86
10	A	815	769	0.79	11.55	0.15	0.26
11	A	385	363	1.01	0.32	0.59	0.74
12	A	62	59	0.00	0.06	0.75	0.86
13	B	3235	3051	6.95	50.45	0.75	0.86
14	B	3190	3008	14.57	96.92	0.75	0.86
15	B	3104	2927	1.12	0.04	0.75	0.86
16	B	1549	1461	22.24	0.42	0.75	0.86
17	B	1528	1441	0.58	1.24	0.75	0.86
18	B	1448	1366	67.62	4.24	0.75	0.86
19	B	1286	1213	60.91	0.43	0.75	0.86
20	B	1156	1090	2.98	0.05	0.75	0.86
21	B	928	875	3.60	4.15	0.75	0.86
22	B	538	507	15.24	1.80	0.75	0.86
23	B	491	463	0.33	1.11	0.75	0.86
24	B	142	134	0.03	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18859.8 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 17784.8 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 MP2/6-31G*

A	B	C
0.33483	0.28441	0.16310

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.179
O2	0.000	0.000	1.407
C3	0.000	1.287	-0.617
C4	0.000	-1.287	-0.617
H5	-0.002	2.136	0.067
H6	0.002	-2.136	0.067
H7	0.882	1.335	-1.264
H8	-0.881	1.333	-1.266
H9	-0.882	-1.335	-1.264
H10	0.881	-1.333	-1.266

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2277	1.5134	1.5134	2.1394	2.1394	2.1542	2.1542	2.1542	2.1542
O2	1.2277		2.3983	2.3983	2.5217	2.5217	3.1129	3.1137	3.1129	3.1137
C3	1.5134	2.3983		2.5745	1.0902	3.4913	1.0949	1.0949	2.8409	2.8396
C4	1.5134	2.3983	2.5745		3.4913	1.0902	2.8409	2.8396	1.0949	1.0949
H5	2.1394	2.5217	1.0902	3.4913		4.2728	1.7874	1.7872	3.8202	3.8200
H6	2.1394	2.5217	3.4913	1.0902	4.2728		3.8202	3.8200	1.7874	1.7872
H7	2.1542	3.1129	1.0949	2.8409	1.7874	3.8202		1.7628	3.1996	2.6677
H8	2.1542	3.1137	1.0949	2.8396	1.7872	3.8200	1.7628		2.6677	3.1954
H9	2.1542	3.1129	2.8409	1.0949	3.8202	1.7874	3.1996	2.6677		1.7628
H10	2.1542	3.1137	2.8396	1.0949	3.8200	1.7872	2.6677	3.1954	1.7628

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.431	C1	C3	H7	110.332
C1	C3	H8	110.326	C1	C4	H6	109.431
C1	C4	H9	110.332	C1	C4	H10	110.326
O2	C1	C3	121.727	O2	C1	C4	121.727
C3	C1	C4	116.546	H5	C3	H7	109.761
H5	C3	H8	109.749	H6	C4	H9	109.761
H6	C4	H10	109.749	H7	C3	H8	107.216
H9	C4	H10	107.216

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

State 2 (³A^")

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-192.383672
Energy at 298.15K	-192.389695
HF Energy	-191.878376
Nuclear repulsion energy	117.479157

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3033	11.47
2	A'	3173	2992	22.76
3	A'	3076	2900	26.37
4	A'	1565	1475	7.46
5	A'	1546	1458	9.21
6	A'	1462	1378	0.82
7	A'	1344	1267	18.38
8	A'	1159	1093	0.61
9	A'	1008	951	1.43
10	A'	830	783	5.72
11	A'	393	370	1.01
12	A'	331	312	1.29
13	A'	206	194	0.47
14	A"	3215	3032	7.52
15	A"	3174	2993	2.98
16	A"	3075	2899	19.33
17	A"	1544	1456	0.07
18	A"	1533	1445	6.11
19	A"	1443	1361	1.91
20	A"	1231	1161	2.51
21	A"	1003	945	2.96
22	A"	992	935	0.02
23	A"	371	350	4.80
24	A"	196	184	0.04

Unscaled Zero Point Vibrational Energy (zpe) 18541.5 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 17484.6 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 MP2/6-31G*

A	B	C
0.34139	0.27305	0.16427

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.184	0.267	0.000
O2	-0.552	1.268	0.000
C3	0.184	-0.586	1.299
C4	0.184	-0.586	-1.299
H5	-0.832	-0.674	1.691
H6	-0.832	-0.674	-1.691
H7	0.579	-1.579	1.132
H8	0.802	-0.107	2.062
H9	0.579	-1.579	-1.132
H10	0.802	-0.107	-2.062

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2427	1.5537	1.5537	2.1856	2.1856	2.2010	2.1845	2.2010	2.1845
O2	1.2427		2.3804	2.3804	2.5902	2.5902	3.2659	2.8241	3.2659	2.8241
C3	1.5537	2.3804		2.5970	1.0926	3.1584	1.0815	1.0920	2.6546	3.4499
C4	1.5537	2.3804	2.5970		3.1584	1.0926	2.6546	3.4499	1.0815	1.0920
H5	2.1856	2.5902	1.0926	3.1584		3.3814	1.7667	1.7680	3.2824	4.1315
H6	2.1856	2.5902	3.1584	1.0926	3.3814		3.2824	4.1315	1.7667	1.7680
H7	2.2010	3.2659	1.0815	2.6546	1.7667	3.2824		1.7549	2.2632	3.5231
H8	2.1845	2.8241	1.0920	3.4499	1.7680	4.1315	1.7549		3.5231	4.1236
H9	2.2010	3.2659	2.6546	1.0815	3.2824	1.7667	2.2632	3.5231		1.7549
H10	2.1845	2.8241	3.4499	1.0920	4.1315	1.7680	3.5231	4.1236	1.7549

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: MP2/6-31G*

States and conformations

State 1 (1A1)

State 2 (3A")

All results from a given calculation for CH₃COCH₃ (Acetone)

State 1 (¹A₁)

State 2 (³A^")