CCCBDB calculation results Page

using model chemistry: MP3=FULL/6-31+G**

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 MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-192.627444
Energy at 298.15K	-192.633374
HF Energy	-191.976386
Nuclear repulsion energy	119.519844

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)
1	A₁	3261	3038	6.64
2	A₁	3134	2920	8.09
3	A₁	1871	1743	163.38
4	A₁	1530	1426	24.49
5	A₁	1448	1349	12.59
6	A₁	1122	1045	0.04
7	A₁	824	767	0.58
8	A₁	387	360	1.18
9	A₂	3205	2986	0.00
10	A₂	1520	1416	0.00
11	A₂	920	857	0.00
12	A₂	23	22	0.00
13	B₁	3211	2991	20.45
14	B₁	1539	1434	21.99
15	B₁	1156	1077	0.60
16	B₁	497	463	1.16
17	B₁	132	123	0.12
18	B₂	3260	3037	9.84
19	B₂	3129	2915	2.54
20	B₂	1522	1417	0.70
21	B₂	1455	1356	57.67
22	B₂	1291	1203	57.42
23	B₂	935	871	3.41
24	B₂	548	511	17.04

Unscaled Zero Point Vibrational Energy (zpe) 18959.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 17662.8 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 MP3=FULL/6-31+G**

A	B	C
0.33911	0.28509	0.16424

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.399
C3	0.000	1.286	-0.615
C4	0.000	-1.286	-0.615
H5	0.000	2.137	0.059
H6	0.000	-2.137	0.059
H7	0.877	1.326	-1.260
H8	-0.877	1.326	-1.260
H9	-0.877	-1.326	-1.260
H10	0.877	-1.326	-1.260

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2132	1.5152	1.5152	2.1405	2.1405	2.1485	2.1485	2.1485	2.1485
O2	1.2132		2.3897	2.3897	2.5222	2.5222	3.0977	3.0977	3.0977	3.0977
C3	1.5152	2.3897		2.5727	1.0849	3.4888	1.0895	1.0895	2.8298	2.8298
C4	1.5152	2.3897	2.5727		3.4888	1.0849	2.8298	2.8298	1.0895	1.0895
H5	2.1405	2.5222	1.0849	3.4888		4.2734	1.7794	1.7794	3.8073	3.8073
H6	2.1405	2.5222	3.4888	1.0849	4.2734		3.8073	3.8073	1.7794	1.7794
H7	2.1485	3.0977	1.0895	2.8298	1.7794	3.8073		1.7548	3.1792	2.6511
H8	2.1485	3.0977	1.0895	2.8298	1.7794	3.8073	1.7548		2.6511	3.1792
H9	2.1485	3.0977	2.8298	1.0895	3.8073	1.7794	3.1792	2.6511		1.7548
H10	2.1485	3.0977	2.8298	1.0895	3.8073	1.7794	2.6511	3.1792	1.7548

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.705	C1	C3	H7	110.075
C1	C3	H8	110.075	C1	C4	H6	109.705
C1	C4	H9	110.075	C1	C4	H10	110.075
O2	C1	C3	121.901	O2	C1	C4	121.901
C3	C1	C4	116.198	H5	C3	H7	109.837
H5	C3	H8	109.837	H6	C4	H9	109.837
H6	C4	H10	109.837	H7	C3	H8	107.278
H9	C4	H10	107.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

State 2 (³A^")

Jump to S1C1

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

	hartrees
Energy at 0K	-192.503007
Energy at 298.15K	-192.509058
HF Energy	-191.893136
Nuclear repulsion energy	117.539140

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)
1	A'	3236	3015	15.47
2	A'	3192	2974	25.17
3	A'	3094	2882	39.33
4	A'	1553	1447	7.00
5	A'	1537	1432	9.50
6	A'	1462	1362	0.57
7	A'	1335	1243	26.01
8	A'	1153	1074	0.26
9	A'	1006	937	4.90
10	A'	830	773	5.95
11	A'	403	375	0.60
12	A'	332	310	0.72
13	A'	205	191	0.28
14	A"	3235	3014	8.66
15	A"	3193	2974	4.39
16	A"	3092	2880	24.94
17	A"	1533	1428	0.17
18	A"	1523	1419	5.07
19	A"	1445	1347	1.66
20	A"	1237	1153	3.74
21	A"	1001	933	2.98
22	A"	989	922	0.07
23	A"	380	354	6.43
24	A"	190	177	0.02

Unscaled Zero Point Vibrational Energy (zpe) 18578.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 17307.7 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
0.34073	0.27353	0.16415

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	0.185	0.266	0.000
O2	-0.552	1.269	0.000
C3	0.185	-0.585	1.298
C4	0.185	-0.585	-1.298
H5	-0.829	-0.674	1.688
H6	-0.829	-0.674	-1.688
H7	0.578	-1.574	1.126
H8	0.800	-0.111	2.061
H9	0.578	-1.574	-1.126
H10	0.800	-0.111	-2.061

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2446	1.5522	1.5522	2.1820	2.1820	2.1927	2.1833	2.1927	2.1833
O2	1.2446		2.3802	2.3802	2.5887	2.5887	3.2600	2.8246	3.2600	2.8246
C3	1.5522	2.3802		2.5965	1.0899	3.1552	1.0782	1.0881	2.6477	3.4475
C4	1.5522	2.3802	2.5965		3.1552	1.0899	2.6477	3.4475	1.0782	1.0881
H5	2.1820	2.5887	1.0899	3.1552		3.3766	1.7625	1.7630	3.2728	4.1261
H6	2.1820	2.5887	3.1552	1.0899	3.3766		3.2728	4.1261	1.7625	1.7630
H7	2.1927	3.2600	1.0782	2.6477	1.7625	3.2728		1.7499	2.2523	3.5135
H8	2.1833	2.8246	1.0881	3.4475	1.7630	4.1261	1.7499		3.5135	4.1214
H9	2.1927	3.2600	2.6477	1.0782	3.2728	1.7625	2.2523	3.5135		1.7499
H10	2.1833	2.8246	3.4475	1.0881	4.1261	1.7630	3.5135	4.1214	1.7499

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

State 1 (1A1)

State 2 (3A")

All results from a given calculation for CH₃COCH₃ (Acetone)

State 1 (¹A₁)

State 2 (³A^")