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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-192.037987
Energy at 298.15K	-192.044085
HF Energy	-192.037987
Nuclear repulsion energy	120.473094

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 HF/daug-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	3276	2963	12.78	69.60	0.50	0.67
2	A	3213	2906	0.00	7.67	0.75	0.86
3	A	3170	2867	12.38	298.17	0.01	0.01
4	A	1978	1789	266.41	14.30	0.58	0.74
5	A	1586	1435	1.11	7.95	0.75	0.85
6	A	1586	1435	26.75	10.15	0.67	0.80
7	A	1518	1373	8.67	1.06	0.74	0.85
8	A	1179	1066	0.52	2.10	0.26	0.42
9	A	967	875	0.00	0.42	0.75	0.86
10	A	838	758	0.18	17.40	0.10	0.19
11	A	402	364	1.97	0.40	0.58	0.74
12	A	38	35	0.00	0.07	0.75	0.86
13	B	3274	2962	18.74	47.59	0.75	0.86
14	B	3222	2915	35.09	90.47	0.75	0.86
15	B	3161	2860	2.17	0.44	0.75	0.86
16	B	1608	1455	17.33	0.00	0.75	0.86
17	B	1577	1427	0.15	0.46	0.75	0.86
18	B	1527	1382	49.24	0.06	0.75	0.86
19	B	1337	1209	68.20	3.24	0.75	0.86
20	B	1229	1112	2.71	0.31	0.75	0.86
21	B	969	876	5.25	1.94	0.75	0.86
22	B	576	521	22.03	1.23	0.75	0.86
23	B	533	483	2.28	0.61	0.75	0.86
24	B	148	134	0.46	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 19455.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17599.3 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 HF/daug-cc-pVTZ

A	B	C
0.34792	0.28586	0.16645

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.188
O2	0.000	0.000	1.376
C3	0.000	1.285	-0.606
C4	0.000	-1.285	-0.606
H5	0.001	2.133	0.062
H6	-0.001	-2.133	0.062
H7	0.873	1.324	-1.248
H8	-0.874	1.325	-1.247
H9	-0.873	-1.324	-1.248
H10	0.874	-1.325	-1.247

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1872	1.5109	1.5109	2.1366	2.1366	2.1401	2.1400	2.1401	2.1400
O2	1.1872		2.3617	2.3617	2.5048	2.5048	3.0661	3.0654	3.0661	3.0654
C3	1.5109	2.3617		2.5708	1.0790	3.4829	1.0845	1.0845	2.8258	2.8266
C4	1.5109	2.3617	2.5708		3.4829	1.0790	2.8258	2.8266	1.0845	1.0845
H5	2.1366	2.5048	1.0790	3.4829		4.2657	1.7695	1.7694	3.7991	3.7991
H6	2.1366	2.5048	3.4829	1.0790	4.2657		3.7991	3.7991	1.7695	1.7694
H7	2.1401	3.0661	1.0845	2.8258	1.7695	3.7991		1.7465	3.1720	2.6495
H8	2.1400	3.0654	1.0845	2.8266	1.7694	3.7991	1.7465		2.6495	3.1747
H9	2.1401	3.0661	2.8258	1.0845	3.7991	1.7695	3.1720	2.6495		1.7465
H10	2.1400	3.0654	2.8266	1.0845	3.7991	1.7694	2.6495	3.1747	1.7465

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.051	C1	C3	H7	110.000
C1	C3	H8	109.994	C1	C4	H6	110.051
C1	C4	H9	110.000	C1	C4	H10	109.994
O2	C1	C3	121.708	O2	C1	C4	121.708
C3	C1	C4	116.584	H5	C3	H7	109.747
H5	C3	H8	109.745	H6	C4	H9	109.747
H6	C4	H10	109.745	H7	C3	H8	107.260
H9	C4	H10	107.260

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.267
2	O	-1.424
3	C	-1.175
4	C	-1.175
5	H	0.651
6	H	0.651
7	H	0.301
8	H	0.301
9	H	0.301
10	H	0.301

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	-3.258	3.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.218	-0.000	0.000
y	-0.000	-23.560	0.000
z	0.000	0.000	-29.423

Traceless
	x	y	z
x	2.274	-0.000	0.000
y	-0.000	3.260	0.000
z	0.000	0.000	-5.534

Polar
3z²-r²	-11.067
x²-y²	-0.657
xy	-0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.749	-0.000	0.000
y	-0.000	6.097	0.000
z	0.000	0.000	6.314

<r²> (average value of r²) Å²

<r²>	81.055
(<r²>)^1/2	9.003

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-192.037987
Energy at 298.15K	-192.044086
HF Energy	-192.037987
Nuclear repulsion energy	120.474333

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2963	12.75
2	A	3213	2906	0.00
3	A	3170	2867	12.39
4	A	1978	1789	266.38
5	A	1586	1435	6.98
6	A	1586	1434	20.89
7	A	1518	1373	8.66
8	A	1179	1066	0.52
9	A	967	875	0.00
10	A	838	758	0.18
11	A	402	364	1.97
12	A	39	35	0.00
13	B	3274	2962	18.76
14	B	3222	2915	35.07
15	B	3161	2860	2.16
16	B	1608	1455	17.32
17	B	1577	1427	0.14
18	B	1527	1382	49.30
19	B	1337	1209	68.15
20	B	1229	1112	2.71
21	B	969	876	5.24
22	B	576	521	22.03
23	B	533	483	2.28
24	B	148	134	0.46

Unscaled Zero Point Vibrational Energy (zpe) 19455.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17599.7 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 HF/daug-cc-pVTZ

A	B	C
0.34790	0.28588	0.16646

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.188
O2	0.000	0.000	1.376
C3	0.000	1.285	-0.606
C4	0.000	-1.285	-0.606
H5	0.004	2.133	0.062
H6	-0.004	-2.133	0.062
H7	0.871	1.323	-1.251
H8	-0.876	1.327	-1.244
H9	-0.871	-1.323	-1.251
H10	0.876	-1.327	-1.244

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1872	1.5109	1.5109	2.1364	2.1364	2.1403	2.1398	2.1403	2.1398
O2	1.1872		2.3617	2.3617	2.5046	2.5046	3.0673	3.0642	3.0673	3.0642
C3	1.5109	2.3617		2.5707	1.0789	3.4826	1.0845	1.0845	2.8246	2.8278
C4	1.5109	2.3617	2.5707		3.4826	1.0789	2.8246	2.8278	1.0845	1.0845
H5	2.1364	2.5046	1.0789	3.4826		4.2653	1.7696	1.7694	3.7989	3.7989
H6	2.1364	2.5046	3.4826	1.0789	4.2653		3.7989	3.7989	1.7696	1.7694
H7	2.1403	3.0673	1.0845	2.8246	1.7696	3.7989		1.7465	3.1675	2.6496
H8	2.1398	3.0642	1.0845	2.8278	1.7694	3.7989	1.7465		2.6496	3.1793
H9	2.1403	3.0673	2.8246	1.0845	3.7989	1.7696	3.1675	2.6496		1.7465
H10	2.1398	3.0642	2.8278	1.0845	3.7989	1.7694	2.6496	3.1793	1.7465

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.038	C1	C3	H7	110.021
C1	C3	H8	109.979	C1	C4	H6	110.038
C1	C4	H9	110.021	C1	C4	H10	109.979
O2	C1	C3	121.709	O2	C1	C4	121.709
C3	C1	C4	116.581	H5	C3	H7	109.759
H5	C3	H8	109.739	H6	C4	H9	109.759
H6	C4	H10	109.739	H7	C3	H8	107.261
H9	C4	H10	107.261

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.397
2	O	-1.414
3	C	-1.279
4	C	-1.279
5	H	0.688
6	H	0.688
7	H	0.298
8	H	0.301
9	H	0.298
10	H	0.301

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	-3.258	3.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.218	-0.001	0.000
y	-0.001	-23.562	0.000
z	0.000	0.000	-29.422

Traceless
	x	y	z
x	2.274	-0.001	0.000
y	-0.001	3.259	0.000
z	0.000	0.000	-5.533

Polar
3z²-r²	-11.066
x²-y²	-0.656
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	4.749	-0.000	0.000
y	-0.000	6.097	0.000
z	0.000	0.000	6.314

<r²> (average value of r²) Å²

<r²>	81.053
(<r²>)^1/2	9.003

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-191.952723
Energy at 298.15K	-191.958875
HF Energy	-191.952723
Nuclear repulsion energy	117.723551

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2934	35.39
2	A'	3207	2901	31.18
3	A'	3126	2828	50.51
4	A'	1615	1461	4.41
5	A'	1600	1447	9.48
6	A'	1534	1388	2.82
7	A'	1400	1266	50.37
8	A'	1203	1088	0.00
9	A'	1057	956	10.65
10	A'	841	761	6.24
11	A'	419	379	0.52
12	A'	347	314	0.59
13	A'	202	183	0.31
14	A"	3240	2931	11.85
15	A"	3205	2899	13.69
16	A"	3121	2823	23.91
17	A"	1594	1442	0.06
18	A"	1586	1435	3.46
19	A"	1519	1374	2.34
20	A"	1289	1166	7.64
21	A"	1049	949	4.02
22	A"	1029	931	0.00
23	A"	413	373	8.08
24	A"	183	165	0.02

Unscaled Zero Point Vibrational Energy (zpe) 19009.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17196.0 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 HF/daug-cc-pVTZ

A	B	C
0.34322	0.27280	0.16400

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.212	0.192	0.000
O2	-0.637	1.240	0.000
C3	0.212	-0.551	1.304
C4	0.212	-0.551	-1.304
H5	-0.711	-1.112	1.439
H6	-0.711	-1.112	-1.439
H7	1.040	-1.247	1.326
H8	0.316	0.131	2.138
H9	1.040	-1.247	-1.326
H10	0.316	0.131	-2.138

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3484	1.5007	1.5007	2.1503	2.1503	2.1248	2.1416	2.1248	2.1416
O2	1.3484		2.3722	2.3722	2.7582	2.7582	3.2793	2.5905	3.2793	2.5905
C3	1.5007	2.3722		2.6077	1.0887	2.9480	1.0819	1.0824	2.8440	3.5104
C4	1.5007	2.3722	2.6077		2.9480	1.0887	2.8440	3.5104	1.0819	1.0824
H5	2.1503	2.7582	1.0887	2.9480		2.8782	1.7603	1.7575	3.2763	3.9239
H6	2.1503	2.7582	2.9480	1.0887	2.8782		3.2763	3.9239	1.7603	1.7575
H7	2.1248	3.2793	1.0819	2.8440	1.7603	3.2763		1.7549	2.6528	3.7979
H8	2.1416	2.5905	1.0824	3.5104	1.7575	3.9239	1.7549		3.7979	4.2763
H9	2.1248	3.2793	2.8440	1.0819	3.2763	1.7603	2.6528	3.7979		1.7549
H10	2.1416	2.5905	3.5104	1.0824	3.9239	1.7575	3.7979	4.2763	1.7549

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.648
2	O	-1.091
3	C	-1.108
4	C	-1.108
5	H	0.417
6	H	0.417
7	H	0.483
8	H	0.429
9	H	0.483
10	H	0.429

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

	x	y	z	Total
	0.559	-1.670	0.000	1.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.409	0.490	0.000
y	0.490	-27.222	0.000
z	0.000	0.000	-23.355

Traceless
	x	y	z
x	-1.120	0.490	0.000
y	0.490	-2.340	0.000
z	0.000	0.000	3.460

Polar
3z²-r²	6.921
x²-y²	0.814
xy	0.490
xz	0.000
yz	0.000

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

	x	y	z
x	5.402	-0.252	0.000
y	-0.252	5.793	0.000
z	0.000	0.000	6.267

<r²> (average value of r²) Å²

<r²>	82.437
(<r²>)^1/2	9.079

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/daug-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: HF/daug-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)