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/TZVP

	hartrees
Energy at 0K	-193.110292
Energy at 298.15K	-193.116171
HF Energy	-193.110292
Nuclear repulsion energy	118.944038

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/TZVP

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	3102	3057	10.45	78.94	0.57	0.73
2	A	3039	2995	1.66	23.55	0.63	0.77
3	A	2985	2942	8.00	292.41	0.01	0.01
4	A	1737	1712	176.10	9.13	0.56	0.72
5	A	1447	1426	18.85	16.72	0.67	0.81
6	A	1438	1418	8.96	17.87	0.74	0.85
7	A	1356	1337	22.08	2.67	0.64	0.78
8	A	1062	1047	0.02	3.21	0.46	0.63
9	A	863	850	0.09	1.66	0.68	0.81
10	A	760	749	2.50	13.67	0.14	0.25
11	A	379	373	1.28	0.55	0.49	0.66
12	A	69	68	0.03	0.31	0.75	0.86
13	B	3100	3056	16.22	57.40	0.75	0.86
14	B	3045	3001	23.40	93.47	0.75	0.86
15	B	2979	2936	2.20	2.39	0.75	0.86
16	B	1462	1441	21.28	0.34	0.75	0.86
17	B	1437	1416	0.84	2.39	0.75	0.86
18	B	1354	1334	54.32	2.29	0.75	0.86
19	B	1201	1184	86.26	1.61	0.75	0.86
20	B	1090	1075	2.72	0.12	0.75	0.86
21	B	864	852	13.77	3.10	0.75	0.86
22	B	528	520	10.64	2.43	0.75	0.86
23	B	479	472	0.38	0.96	0.75	0.86
24	B	122	120	0.03	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17947.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 17689.0 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/TZVP

A	B	C
0.33457	0.28338	0.16269

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.406
C3	0.000	1.290	-0.617
C4	0.000	-1.290	-0.617
H5	0.158	2.147	0.041
H6	-0.158	-2.147	0.041
H7	0.770	1.263	-1.398
H8	-0.966	1.399	-1.128
H9	-0.770	-1.263	-1.398
H10	0.966	-1.399	-1.128

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2171	1.5205	1.5205	2.1575	2.1575	2.1693	2.1505	2.1693	2.1505
O2	1.2171		2.3988	2.3988	2.5488	2.5488	3.1699	3.0514	3.1699	3.0514
C3	1.5205	2.3988		2.5791	1.0919	3.5021	1.0970	1.0984	2.7785	2.9023
C4	1.5205	2.3988	2.5791		3.5021	1.0919	2.7785	2.9023	1.0970	1.0984
H5	2.1575	2.5488	1.0919	3.5021		4.3048	1.7954	1.7857	3.8156	3.8198
H6	2.1575	2.5488	3.5021	1.0919	4.3048		3.8156	3.8198	1.7954	1.7857
H7	2.1693	3.1699	1.0970	2.7785	1.7954	3.8156		1.7624	2.9594	2.6833
H8	2.1505	3.0514	1.0984	2.9023	1.7857	3.8198	1.7624		2.6833	3.4005
H9	2.1693	3.1699	2.7785	1.0970	3.8156	1.7954	2.9594	2.6833		1.7624
H10	2.1505	3.0514	2.9023	1.0984	3.8198	1.7857	2.6833	3.4005	1.7624

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.275	C1	C3	H7	110.905
C1	C3	H8	109.339	C1	C4	H6	110.275
C1	C4	H9	110.905	C1	C4	H10	109.339
O2	C1	C3	121.996	O2	C1	C4	121.996
C3	C1	C4	116.007	H5	C3	H7	110.216
H5	C3	H8	109.236	H6	C4	H9	110.216
H6	C4	H10	109.236	H7	C3	H8	106.791
H9	C4	H10	106.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.129
2	O	-0.250
3	C	-0.319
4	C	-0.319
5	H	0.139
6	H	0.139
7	H	0.115
8	H	0.125
9	H	0.115
10	H	0.125

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	-2.964	2.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.255	-0.092	0.000
y	-0.092	-23.817	0.000
z	0.000	0.000	-29.061

Traceless
	x	y	z
x	2.184	-0.092	0.000
y	-0.092	2.841	0.000
z	0.000	0.000	-5.025

Polar
3z²-r²	-10.050
x²-y²	-0.438
xy	-0.092
xz	0.000
yz	0.000

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

	x	y	z
x	4.733	-0.029	0.000
y	-0.029	6.449	0.000
z	0.000	0.000	6.742

<r²> (average value of r²) Å²

<r²>	82.486
(<r²>)^1/2	9.082

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-193.110296
Energy at 298.15K	-193.116205
HF Energy	-193.110296
Nuclear repulsion energy	118.931583

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3056	10.44
2	A	3038	2995	1.50
3	A	2984	2941	7.93
4	A	1736	1711	176.12
5	A	1447	1426	19.49
6	A	1439	1418	8.43
7	A	1356	1336	22.20
8	A	1063	1047	0.02
9	A	864	851	0.09
10	A	759	748	2.52
11	A	378	373	1.25
12	A	75	74	0.03
13	B	3099	3054	16.13
14	B	3045	3001	23.32
15	B	2977	2935	2.22
16	B	1462	1441	21.50
17	B	1437	1416	0.79
18	B	1353	1334	54.38
19	B	1200	1183	85.62
20	B	1091	1075	2.67
21	B	864	851	14.01
22	B	527	519	10.63
23	B	480	473	0.35
24	B	132	131	0.03

Unscaled Zero Point Vibrational Energy (zpe) 17952.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 17694.3 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/TZVP

A	B	C
0.33432	0.28344	0.16265

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.406
C3	0.000	1.289	-0.617
C4	0.000	-1.289	-0.617
H5	0.151	2.148	0.041
H6	-0.151	-2.148	0.041
H7	0.776	1.265	-1.392
H8	-0.963	1.395	-1.136
H9	-0.776	-1.265	-1.392
H10	0.963	-1.395	-1.136

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2171	1.5209	1.5209	2.1581	2.1581	2.1688	2.1509	2.1688	2.1509
O2	1.2171		2.3995	2.3995	2.5495	2.5495	3.1677	3.0548	3.1677	3.0548
C3	1.5209	2.3995		2.5789	1.0920	3.5028	1.0971	1.0984	2.7801	2.8981
C4	1.5209	2.3995	2.5789		3.5028	1.0920	2.7801	2.8981	1.0971	1.0984
H5	2.1581	2.5495	1.0920	3.5028		4.3059	1.7954	1.7862	3.8157	3.8197
H6	2.1581	2.5495	3.5028	1.0920	4.3059		3.8157	3.8197	1.7954	1.7862
H7	2.1688	3.1677	1.0971	2.7801	1.7954	3.8157		1.7627	2.9687	2.6785
H8	2.1509	3.0548	1.0984	2.8981	1.7862	3.8197	1.7627		2.6785	3.3892
H9	2.1688	3.1677	2.7801	1.0971	3.8157	1.7954	2.9687	2.6785		1.7627
H10	2.1509	3.0548	2.8981	1.0984	3.8197	1.7862	2.6785	3.3892	1.7627

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.289	C1	C3	H7	110.838
C1	C3	H8	109.344	C1	C4	H6	110.289
C1	C4	H9	110.838	C1	C4	H10	109.344
O2	C1	C3	122.026	O2	C1	C4	122.026
C3	C1	C4	115.949	H5	C3	H7	110.205
H5	C3	H8	109.271	H6	C4	H9	110.205
H6	C4	H10	109.271	H7	C3	H8	106.816
H9	C4	H10	106.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.128
2	O	-0.250
3	C	-0.318
4	C	-0.318
5	H	0.139
6	H	0.139
7	H	0.115
8	H	0.125
9	H	0.115
10	H	0.125

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	-2.963	2.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.255	-0.088	0.000
y	-0.088	-23.824	0.000
z	0.000	0.000	-29.062

Traceless
	x	y	z
x	2.188	-0.088	0.000
y	-0.088	2.835	0.000
z	0.000	0.000	-5.023

Polar
3z²-r²	-10.045
x²-y²	-0.431
xy	-0.088
xz	0.000
yz	0.000

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

	x	y	z
x	4.732	-0.027	0.000
y	-0.027	6.447	0.000
z	0.000	0.000	6.743

<r²> (average value of r²) Å²

<r²>	82.498
(<r²>)^1/2	9.083

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-192.989840
Energy at 298.15K	-192.995658
HF Energy	-192.989840
Nuclear repulsion energy	117.313954

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3036	10.42
2	A'	3031	2987	26.12
3	A'	2919	2877	77.97
4	A'	1470	1449	9.13
5	A'	1433	1412	6.36
6	A'	1376	1357	4.36
7	A'	1233	1215	0.45
8	A'	1054	1039	0.04
9	A'	976	962	0.00
10	A'	739	729	12.16
11	A'	383	378	1.62
12	A'	319	315	3.09
13	A'	191	188	0.61
14	A"	3080	3035	20.78
15	A"	3032	2988	2.74
16	A"	2913	2871	42.50
17	A"	1448	1428	0.30
18	A"	1424	1404	5.45
19	A"	1337	1317	2.04
20	A"	1015	1000	2.69
21	A"	943	930	0.55
22	A"	933	920	0.03
23	A"	342	337	1.65
24	A"	176	173	0.17

Unscaled Zero Point Vibrational Energy (zpe) 17423.4 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 17172.5 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/TZVP

A	B	C
0.33553	0.27416	0.16358

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.212	0.243	0.000
O2	-0.643	1.242	0.000
C3	0.212	-0.565	1.298
C4	0.212	-0.565	-1.298
H5	-0.722	-1.141	1.419
H6	-0.722	-1.141	-1.419
H7	1.057	-1.260	1.263
H8	0.328	0.095	2.163
H9	1.057	-1.260	-1.263
H10	0.328	0.095	-2.163

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3148	1.5293	1.5293	2.1909	2.1909	2.1373	2.1707	2.1373	2.1707
O2	1.3148		2.3836	2.3836	2.7740	2.7740	3.2779	2.6333	3.2779	2.6333
C3	1.5293	2.3836		2.5965	1.1036	2.9302	1.0947	1.0937	2.7850	3.5251
C4	1.5293	2.3836	2.5965		2.9302	1.1036	2.7850	3.5251	1.0947	1.0937
H5	2.1909	2.7740	1.1036	2.9302		2.8378	1.7900	1.7837	3.2204	3.9313
H6	2.1909	2.7740	2.9302	1.1036	2.8378		3.2204	3.9313	1.7900	1.7837
H7	2.1373	3.2779	1.0947	2.7850	1.7900	3.2204		1.7826	2.5256	3.7552
H8	2.1707	2.6333	1.0937	3.5251	1.7837	3.9313	1.7826		3.7552	4.3251
H9	2.1373	3.2779	2.7850	1.0947	3.2204	1.7900	2.5256	3.7552		1.7826
H10	2.1707	2.6333	3.5251	1.0937	3.9313	1.7837	3.7552	4.3251	1.7826

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.014
2	O	-0.120
3	C	-0.309
4	C	-0.309
5	H	0.103
6	H	0.103
7	H	0.120
8	H	0.139
9	H	0.120
10	H	0.139

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

	x	y	z	Total
	0.536	-1.912	0.000	1.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.533	0.182	0.000
y	0.182	-27.244	0.000
z	0.000	0.000	-22.939

Traceless
	x	y	z
x	-1.441	0.182	0.000
y	0.182	-2.509	0.000
z	0.000	0.000	3.950

Polar
3z²-r²	7.899
x²-y²	0.712
xy	0.182
xz	0.000
yz	0.000

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

	x	y	z
x	5.713	-0.496	0.000
y	-0.496	6.661	0.000
z	0.000	0.000	6.993

<r²> (average value of r²) Å²

<r²>	82.695
(<r²>)^1/2	9.094

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/TZVP

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/TZVP

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)