CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
2	1	yes	CS	³A^"

State 1 (¹A₁) , Conformer 1 (C2V)

Jump to S1C2 S2C1 S2C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-193.053884
Energy at 298.15K	-193.059713
HF Energy	-193.053884
Nuclear repulsion energy	118.565810

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 B97D3/6-31+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	3116	3063	9.64	77.31	0.60	0.75
2	A	3051	2998	1.27	21.26	0.68	0.81
3	A	2991	2939	10.36	286.58	0.01	0.01
4	A	1738	1708	192.12	12.23	0.62	0.77
5	A	1447	1422	20.60	16.85	0.67	0.80
6	A	1440	1415	9.86	16.05	0.73	0.84
7	A	1357	1334	22.32	2.14	0.70	0.83
8	A	1059	1041	0.00	2.77	0.38	0.55
9	A	862	847	0.09	1.07	0.68	0.81
10	A	766	753	2.27	15.29	0.15	0.26
11	A	377	371	1.40	0.68	0.61	0.75
12	A	53	53	0.03	0.43	0.73	0.84
13	B	3115	3062	14.78	60.58	0.75	0.86
14	B	3057	3004	23.03	102.53	0.75	0.86
15	B	2984	2933	3.87	4.02	0.75	0.86
16	B	1464	1439	23.00	0.15	0.75	0.86
17	B	1437	1412	0.90	1.79	0.75	0.86
18	B	1357	1334	56.83	1.47	0.75	0.86
19	B	1204	1183	81.25	5.57	0.75	0.86
20	B	1088	1070	2.43	0.08	0.75	0.86
21	B	867	852	10.75	3.60	0.75	0.86
22	B	521	512	11.13	1.53	0.75	0.86
23	B	476	468	0.34	0.51	0.75	0.86
24	B	120	118	0.02	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17974.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17665.3 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 B97D3/6-31+G**

A	B	C
0.33263	0.28169	0.16171

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.411
C3	0.000	1.294	-0.618
C4	0.000	-1.294	-0.618
H5	0.130	2.153	0.046
H6	-0.130	-2.153	0.046
H7	0.794	1.280	-1.380
H8	-0.955	1.391	-1.157
H9	-0.794	-1.280	-1.380
H10	0.955	-1.391	-1.157

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2253	1.5229	1.5229	2.1617	2.1617	2.1717	2.1562	2.1717	2.1562
O2	1.2253		2.4062	2.4062	2.5524	2.5524	3.1706	3.0726	3.1706	3.0726
C3	1.5229	2.4062		2.5871	1.0945	3.5128	1.0998	1.1009	2.7984	2.8996
C4	1.5229	2.4062	2.5871		3.5128	1.0945	2.7984	2.8996	1.0998	1.1009
H5	2.1617	2.5524	1.0945	3.5128		4.3145	1.7991	1.7912	3.8304	3.8327
H6	2.1617	2.5524	3.5128	1.0945	4.3145		3.8304	3.8327	1.7991	1.7912
H7	2.1717	3.1706	1.0998	2.7984	1.7991	3.8304		1.7661	3.0115	2.6844
H8	2.1562	3.0726	1.1009	2.8996	1.7912	3.8327	1.7661		2.6844	3.3740
H9	2.1717	3.1706	2.7984	1.0998	3.8304	1.7991	3.0115	2.6844		1.7661
H10	2.1562	3.0726	2.8996	1.1009	3.8327	1.7912	2.6844	3.3740	1.7661

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.290	C1	C3	H7	110.765
C1	C3	H8	109.477	C1	C4	H6	110.290
C1	C4	H9	110.765	C1	C4	H10	109.477
O2	C1	C3	121.852	O2	C1	C4	121.852
C3	C1	C4	116.297	H5	C3	H7	110.148
H5	C3	H8	109.349	H6	C4	H9	110.148
H6	C4	H10	109.349	H7	C3	H8	106.736
H9	C4	H10	106.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.326
2	O	-0.384
3	C	-0.500
4	C	-0.500
5	H	0.189
6	H	0.189
7	H	0.166
8	H	0.174
9	H	0.166
10	H	0.174

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-3.113	3.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.405	-0.069	0.000
y	-0.069	-23.884	0.000
z	0.000	0.000	-29.326

Traceless
	x	y	z
x	2.200	-0.069	0.000
y	-0.069	2.982	0.000
z	0.000	0.000	-5.182

Polar
3z²-r²	-10.364
x²-y²	-0.521
xy	-0.069
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.731	-0.033	0.000
y	-0.033	6.604	0.000
z	0.000	0.000	6.999

<r²> (average value of r²) Å²

<r²>	82.976
(<r²>)^1/2	9.109

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-193.053885
Energy at 298.15K	-193.059750
HF Energy	-193.053885
Nuclear repulsion energy	118.564270

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3061	9.73
2	A	3050	2998	1.39
3	A	2990	2938	10.14
4	A	1737	1707	191.97
5	A	1448	1423	19.45
6	A	1440	1415	11.10
7	A	1357	1334	22.16
8	A	1060	1042	0.00
9	A	863	849	0.09
10	A	766	753	2.29
11	A	377	370	1.39
12	A	67	66	0.03
13	B	3113	3060	14.54
14	B	3056	3004	22.86
15	B	2983	2932	3.90
16	B	1465	1439	23.01
17	B	1437	1412	0.83
18	B	1357	1334	57.28
19	B	1203	1183	80.76
20	B	1088	1070	2.45
21	B	868	853	10.96
22	B	520	511	11.15
23	B	477	469	0.32
24	B	127	125	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17982.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17672.7 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 B97D3/6-31+G**

A	B	C
0.33263	0.28166	0.16171

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.411
C3	0.000	1.294	-0.618
C4	0.000	-1.294	-0.618
H5	0.136	2.153	0.046
H6	-0.136	-2.153	0.046
H7	0.790	1.278	-1.384
H8	-0.958	1.393	-1.152
H9	-0.790	-1.278	-1.384
H10	0.958	-1.393	-1.152

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2252	1.5229	1.5229	2.1618	2.1618	2.1721	2.1558	2.1721	2.1558
O2	1.2252		2.4063	2.4063	2.5529	2.5529	3.1725	3.0702	3.1725	3.0702
C3	1.5229	2.4063		2.5872	1.0946	3.5127	1.0998	1.1009	2.7964	2.9020
C4	1.5229	2.4063	2.5872		3.5127	1.0946	2.7964	2.9020	1.0998	1.1009
H5	2.1618	2.5529	1.0946	3.5127		4.3147	1.7993	1.7910	3.8300	3.8323
H6	2.1618	2.5529	3.5127	1.0946	4.3147		3.8300	3.8323	1.7993	1.7910
H7	2.1721	3.1725	1.0998	2.7964	1.7993	3.8300		1.7663	3.0036	2.6861
H8	2.1558	3.0702	1.1009	2.9020	1.7910	3.8323	1.7663		2.6861	3.3814
H9	2.1721	3.1725	2.7964	1.0998	3.8300	1.7993	3.0036	2.6861		1.7663
H10	2.1558	3.0702	2.9020	1.1009	3.8323	1.7910	2.6861	3.3814	1.7663

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.291	C1	C3	H7	110.789
C1	C3	H8	109.441	C1	C4	H6	110.291
C1	C4	H9	110.789	C1	C4	H10	109.441
O2	C1	C3	121.853	O2	C1	C4	121.853
C3	C1	C4	116.294	H5	C3	H7	110.160
H5	C3	H8	109.330	H6	C4	H9	110.160
H6	C4	H10	109.330	H7	C3	H8	106.754
H9	C4	H10	106.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.326
2	O	-0.384
3	C	-0.500
4	C	-0.500
5	H	0.189
6	H	0.189
7	H	0.166
8	H	0.174
9	H	0.166
10	H	0.174

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-3.112	3.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.404	-0.072	0.000
y	-0.072	-23.883	0.000
z	0.000	0.000	-29.329

Traceless
	x	y	z
x	2.202	-0.072	0.000
y	-0.072	2.983	0.000
z	0.000	0.000	-5.185

Polar
3z²-r²	-10.371
x²-y²	-0.521
xy	-0.072
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.730	-0.035	0.000
y	-0.035	6.603	0.000
z	0.000	0.000	6.996

<r²> (average value of r²) Å²

<r²>	82.978
(<r²>)^1/2	9.109

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-192.934400
Energy at 298.15K	-192.940204
HF Energy	-192.934400
Nuclear repulsion energy	117.015547

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3041	9.91
2	A'	3042	2989	28.24
3	A'	2929	2879	80.02
4	A'	1473	1447	10.34
5	A'	1436	1411	7.34
6	A'	1376	1353	5.37
7	A'	1237	1216	0.46
8	A'	1052	1034	0.22
9	A'	977	960	0.06
10	A'	745	732	12.57
11	A'	386	380	1.84
12	A'	318	313	3.06
13	A'	190	187	0.32
14	A"	3094	3041	18.61
15	A"	3043	2991	1.91
16	A"	2922	2872	47.34
17	A"	1451	1426	0.42
18	A"	1428	1403	5.84
19	A"	1335	1312	2.37
20	A"	1021	1004	2.23
21	A"	941	925	0.23
22	A"	929	913	0.01
23	A"	339	333	1.54
24	A"	176	173	0.11

Unscaled Zero Point Vibrational Energy (zpe) 17467.2 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17166.8 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 B97D3/6-31+G**

A	B	C
0.33377	0.27297	0.16293

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.216	0.247	0.000
O2	-0.655	1.239	0.000
C3	0.216	-0.565	1.301
C4	0.216	-0.565	-1.301
H5	-0.712	-1.158	1.409
H6	-0.712	-1.158	-1.409
H7	1.075	-1.247	1.273
H8	0.311	0.097	2.170
H9	1.075	-1.247	-1.273
H10	0.311	0.097	-2.170

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3199	1.5334	1.5334	2.1956	2.1956	2.1427	2.1769	2.1427	2.1769
O2	1.3199		2.3886	2.3886	2.7814	2.7814	3.2855	2.6354	3.2855	2.6354
C3	1.5334	2.3886		2.6013	1.1062	2.9251	1.0976	1.0963	2.7974	3.5340
C4	1.5334	2.3886	2.6013		2.9251	1.1062	2.7974	3.5340	1.0976	1.0963
H5	2.1956	2.7814	1.1062	2.9251		2.8188	1.7946	1.7880	3.2241	3.9279
H6	2.1956	2.7814	2.9251	1.1062	2.8188		3.2241	3.9279	1.7946	1.7880
H7	2.1427	3.2855	1.0976	2.7974	1.7946	3.2241		1.7873	2.5452	3.7734
H8	2.1769	2.6354	1.0963	3.5340	1.7880	3.9279	1.7873		3.7734	4.3391
H9	2.1427	3.2855	2.7974	1.0976	3.2241	1.7946	2.5452	3.7734		1.7873
H10	2.1769	2.6354	3.5340	1.0963	3.9279	1.7880	3.7734	4.3391	1.7873

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	O	-0.147
3	C	-0.434
4	C	-0.434
5	H	0.165
6	H	0.165
7	H	0.169
8	H	0.179
9	H	0.169
10	H	0.179

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.586	-1.997	0.000	2.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.822	0.187	0.000
y	0.187	-27.474	0.000
z	0.000	0.000	-22.968

Traceless
	x	y	z
x	-1.601	0.187	0.000
y	0.187	-2.579	0.000
z	0.000	0.000	4.180

Polar
3z²-r²	8.360
x²-y²	0.652
xy	0.187
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.001	-0.471	0.000
y	-0.471	6.899	0.000
z	0.000	0.000	7.088

<r²> (average value of r²) Å²

<r²>	83.094
(<r²>)^1/2	9.116

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/6-31+G**

States and conformations

State 1 (¹A₁) , Conformer 1 (C2V)

State 1 (¹A) , Conformer 2 (C2)

State 2 (³A^") , Conformer 1 (CS)

State 2 () , Conformer 2 ()

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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/6-31+G**

States and conformations

State 1 (1A1) , Conformer 1 (C2V)

State 1 (1A) , Conformer 2 (C2)

State 2 (3A") , Conformer 1 (CS)

State 2 () , Conformer 2 ()

All results from a given calculation for CH₃COCH₃ (Acetone)

State 1 (¹A₁) , Conformer 1 (C2V)

State 1 (¹A) , Conformer 2 (C2)

State 2 (³A^") , Conformer 1 (CS)