CCCBDB calculation results Page

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

State 1 (¹A₁) , Conformer 1 (C2V)

Jump to S1C2 S2C1 S2C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-193.112125
Energy at 298.15K	-193.117947
HF Energy	-193.112125
Nuclear repulsion energy	119.057876

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/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	3099	3056	10.35	76.07	0.56	0.72
2	A	3035	2992	0.00	12.96	0.75	0.86
3	A	2985	2943	9.08	289.18	0.00	0.01
4	A	1741	1716	165.41	7.90	0.65	0.79
5	A	1442	1421	27.13	16.85	0.65	0.79
6	A	1436	1415	0.00	15.39	0.75	0.86
7	A	1351	1332	20.04	2.52	0.63	0.77
8	A	1061	1046	0.02	2.82	0.31	0.47
9	A	860	848	0.00	0.50	0.75	0.86
10	A	762	751	2.49	13.89	0.13	0.22
11	A	376	371	1.33	0.62	0.52	0.69
12	A	30	29	0.00	0.07	0.75	0.86
13	B	3098	3054	16.66	59.78	0.75	0.86
14	B	3042	2999	24.03	104.04	0.75	0.86
15	B	2978	2936	2.33	2.31	0.75	0.86
16	B	1459	1439	17.16	0.00	0.75	0.86
17	B	1431	1411	0.44	1.55	0.75	0.86
18	B	1349	1331	51.68	2.02	0.75	0.86
19	B	1201	1184	80.45	2.39	0.75	0.86
20	B	1090	1075	2.26	0.04	0.75	0.86
21	B	858	846	13.38	1.86	0.75	0.86
22	B	524	516	12.33	2.16	0.75	0.86
23	B	478	472	0.18	0.63	0.75	0.86
24	B	134	132	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17908.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17657.8 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/cc-pVTZ

A	B	C
0.33527	0.28384	0.16298

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

Geometric Data calculated at B97D3/cc-pVTZ

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	1.404
C3	0.000	1.289	-0.616
C4	0.000	-1.289	-0.616
H5	-0.001	2.150	0.053
H6	0.001	-2.150	0.053
H7	0.880	1.327	-1.269
H8	-0.879	1.326	-1.271
H9	-0.880	-1.327	-1.269
H10	0.879	-1.326	-1.271

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2156	1.5194	1.5194	2.1543	2.1543	2.1585	2.1588	2.1585	2.1588
O2	1.2156		2.3963	2.3963	2.5393	2.5393	3.1113	3.1124	3.1113	3.1124
C3	1.5194	2.3963		2.5777	1.0906	3.5033	1.0966	1.0966	2.8358	2.8350
C4	1.5194	2.3963	2.5777		3.5033	1.0906	2.8358	2.8350	1.0966	1.0966
H5	2.1543	2.5393	1.0906	3.5033		4.3001	1.7896	1.7898	3.8220	3.8221
H6	2.1543	2.5393	3.5033	1.0906	4.3001		3.8220	3.8221	1.7896	1.7898
H7	2.1585	3.1113	1.0966	2.8358	1.7896	3.8220		1.7589	3.1842	2.6523
H8	2.1588	3.1124	1.0966	2.8350	1.7898	3.8221	1.7589		2.6523	3.1809
H9	2.1585	3.1113	2.8358	1.0966	3.8220	1.7896	3.1842	2.6523		1.7589
H10	2.1588	3.1124	2.8350	1.0966	3.8221	1.7898	2.6523	3.1809	1.7589

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.177	C1	C3	H7	110.151
C1	C3	H8	110.178	C1	C4	H6	110.177
C1	C4	H9	110.151	C1	C4	H10	110.178
O2	C1	C3	121.977	O2	C1	C4	121.977
C3	C1	C4	116.047	H5	C3	H7	109.808
H5	C3	H8	109.829	H6	C4	H9	109.808
H6	C4	H10	109.829	H7	C3	H8	106.636
H9	C4	H10	106.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.198
2	O	-0.248
3	C	-0.248
4	C	-0.248
5	H	0.101
6	H	0.101
7	H	0.086
8	H	0.086
9	H	0.086
10	H	0.086

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	-2.832	2.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.194	0.001	0.000
y	0.001	-23.828	0.000
z	0.000	0.000	-28.610

Traceless
	x	y	z
x	2.025	0.001	0.000
y	0.001	2.574	0.000
z	0.000	0.000	-4.599

Polar
3z²-r²	-9.198
x²-y²	-0.366
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.766	0.000	0.000
y	0.000	6.710	0.000
z	0.000	0.000	6.612

<r²> (average value of r²) Å²

<r²>	82.260
(<r²>)^1/2	9.070

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-193.112117
Energy at 298.15K	-193.117947
HF Energy	-193.112117
Nuclear repulsion energy	119.059441

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3055	10.41
2	A	3034	2992	0.41
3	A	2983	2941	8.80
4	A	1740	1716	165.63
5	A	1442	1421	23.37
6	A	1435	1415	3.75
7	A	1350	1331	19.65
8	A	1060	1045	0.02
9	A	861	849	0.02
10	A	761	750	2.53
11	A	374	369	1.33
12	A	39	38	0.01
13	B	3097	3053	16.40
14	B	3041	2999	23.68
15	B	2976	2934	2.31
16	B	1459	1439	17.01
17	B	1431	1411	0.38
18	B	1349	1330	52.17
19	B	1200	1183	80.37
20	B	1090	1074	2.34
21	B	859	847	13.53
22	B	522	515	12.32
23	B	478	471	0.20
24	B	130	128	0.01

Unscaled Zero Point Vibrational Energy (zpe) 17904.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17653.6 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 B97D3/cc-pVTZ

A	B	C
0.33526	0.28387	0.16298

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

Geometric Data calculated at B97D3/cc-pVTZ

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	1.404
C3	0.000	1.289	-0.616
C4	0.000	-1.289	-0.616
H5	0.075	2.149	0.050
H6	-0.075	-2.149	0.050
H7	0.830	1.295	-1.333
H8	-0.924	1.359	-1.204
H9	-0.830	-1.295	-1.333
H10	0.924	-1.359	-1.204

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2156	1.5194	1.5194	2.1545	2.1545	2.1632	2.1536	2.1632	2.1536
O2	1.2156		2.3964	2.3964	2.5408	2.5408	3.1395	3.0823	3.1395	3.0823
C3	1.5194	2.3964		2.5775	1.0906	3.5023	1.0963	1.0970	2.8065	2.8649
C4	1.5194	2.3964	2.5775		3.5023	1.0906	2.8065	2.8649	1.0963	1.0970
H5	2.1545	2.5408	1.0906	3.5023		4.3001	1.7921	1.7872	3.8196	3.8204
H6	2.1545	2.5408	3.5023	1.0906	4.3001		3.8196	3.8204	1.7921	1.7872
H7	2.1632	3.1395	1.0963	2.8065	1.7921	3.8196		1.7591	3.0754	2.6584
H8	2.1536	3.0823	1.0970	2.8649	1.7872	3.8204	1.7591		2.6584	3.2860
H9	2.1632	3.1395	2.8065	1.0963	3.8196	1.7921	3.0754	2.6584		1.7591
H10	2.1536	3.0823	2.8649	1.0970	3.8204	1.7872	2.6584	3.2860	1.7591

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.194	C1	C3	H7	110.548
C1	C3	H8	109.749	C1	C4	H6	110.194
C1	C4	H9	110.548	C1	C4	H10	109.749
O2	C1	C3	121.983	O2	C1	C4	121.983
C3	C1	C4	116.034	H5	C3	H7	110.064
H5	C3	H8	109.569	H6	C4	H9	110.064
H6	C4	H10	109.569	H7	C3	H8	106.650
H9	C4	H10	106.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.199
2	O	-0.249
3	C	-0.248
4	C	-0.248
5	H	0.101
6	H	0.101
7	H	0.084
8	H	0.088
9	H	0.084
10	H	0.088

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	-2.830	2.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.191	-0.045	0.000
y	-0.045	-23.822	0.000
z	0.000	0.000	-28.615

Traceless
	x	y	z
x	2.027	-0.045	0.000
y	-0.045	2.582	0.000
z	0.000	0.000	-4.609

Polar
3z²-r²	-9.218
x²-y²	-0.370
xy	-0.045
xz	0.000
yz	0.000

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

	x	y	z
x	4.766	-0.006	0.000
y	-0.006	6.708	0.000
z	0.000	0.000	6.609

<r²> (average value of r²) Å²

<r²>	82.256
(<r²>)^1/2	9.070

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-192.991660
Energy at 298.15K	-192.997445
HF Energy	-192.991660
Nuclear repulsion energy	117.408743

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3033	11.23
2	A'	3026	2984	26.28
3	A'	2915	2874	78.39
4	A'	1468	1447	8.12
5	A'	1429	1409	5.57
6	A'	1372	1353	4.33
7	A'	1236	1219	0.08
8	A'	1052	1037	0.11
9	A'	976	962	0.00
10	A'	740	729	11.75
11	A'	375	370	1.85
12	A'	315	311	3.24
13	A'	182	179	0.53
14	A"	3075	3032	20.44
15	A"	3028	2986	3.69
16	A"	2908	2868	44.47
17	A"	1445	1425	0.22
18	A"	1421	1402	4.44
19	A"	1331	1312	2.27
20	A"	1018	1003	3.46
21	A"	942	929	0.44
22	A"	930	917	0.04
23	A"	337	332	1.37
24	A"	171	169	0.17

Unscaled Zero Point Vibrational Energy (zpe) 17384.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17141.0 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/cc-pVTZ

A	B	C
0.33636	0.27428	0.16369

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.210	0.239	0.000
O2	-0.635	1.244	0.000
C3	0.210	-0.565	1.298
C4	0.210	-0.565	-1.298
H5	-0.727	-1.133	1.425
H6	-0.727	-1.133	-1.425
H7	1.049	-1.266	1.262
H8	0.332	0.096	2.159
H9	1.049	-1.266	-1.262
H10	0.332	0.096	-2.159

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3131	1.5276	1.5276	2.1888	2.1888	2.1357	2.1675	2.1357	2.1675
O2	1.3131		2.3823	2.3823	2.7730	2.7730	3.2755	2.6300	3.2755	2.6300
C3	1.5276	2.3823		2.5970	1.1027	2.9353	1.0936	1.0927	2.7837	3.5227
C4	1.5276	2.3823	2.5970		2.9353	1.1027	2.7837	3.5227	1.0936	1.0927
H5	2.1888	2.7730	1.1027	2.9353		2.8496	1.7883	1.7814	3.2231	3.9344
H6	2.1888	2.7730	2.9353	1.1027	2.8496		3.2231	3.9344	1.7883	1.7814
H7	2.1357	3.2755	1.0936	2.7837	1.7883	3.2231		1.7818	2.5233	3.7513
H8	2.1675	2.6300	1.0927	3.5227	1.7814	3.9344	1.7818		3.7513	4.3187
H9	2.1357	3.2755	2.7837	1.0936	3.2231	1.7883	2.5233	3.7513		1.7818
H10	2.1675	2.6300	3.5227	1.0927	3.9344	1.7814	3.7513	4.3187	1.7818

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.045
2	O	-0.147
3	C	-0.231
4	C	-0.231
5	H	0.079
6	H	0.079
7	H	0.096
8	H	0.106
9	H	0.096
10	H	0.106

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

	x	y	z	Total
	0.507	-1.747	0.000	1.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.236	0.126	0.000
y	0.126	-26.963	0.000
z	0.000	0.000	-23.033

Traceless
	x	y	z
x	-1.238	0.126	0.000
y	0.126	-2.328	0.000
z	0.000	0.000	3.567

Polar
3z²-r²	7.134
x²-y²	0.727
xy	0.126
xz	0.000
yz	0.000

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

	x	y	z
x	5.589	-0.493	0.000
y	-0.493	6.618	0.000
z	0.000	0.000	7.199

<r²> (average value of r²) Å²

<r²>	82.528
(<r²>)^1/2	9.085

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

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)