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/Def2TZVPP

	hartrees
Energy at 0K	-192.042538
Energy at 298.15K	-192.048657
HF Energy	-192.042538
Nuclear repulsion energy	120.504869

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/Def2TZVPP

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	3279	2972	13.28	73.78	0.52	0.69
2	A	3216	2915	0.00	7.72	0.75	0.86
3	A	3172	2875	12.11	276.31	0.01	0.02
4	A	1981	1796	259.42	12.36	0.66	0.80
5	A	1586	1438	26.43	12.82	0.69	0.82
6	A	1586	1437	0.22	11.75	0.75	0.86
7	A	1518	1376	9.23	1.63	0.67	0.81
8	A	1178	1067	0.58	2.75	0.44	0.61
9	A	966	875	0.00	1.15	0.75	0.86
10	A	838	760	0.19	15.48	0.12	0.21
11	A	402	364	1.84	0.31	0.47	0.64
12	A	46	42	0.00	0.05	0.75	0.86
13	B	3277	2970	18.76	50.83	0.75	0.86
14	B	3226	2924	36.24	95.31	0.75	0.86
15	B	3164	2868	2.59	0.21	0.75	0.86
16	B	1608	1457	18.03	0.01	0.75	0.86
17	B	1578	1430	0.16	0.67	0.75	0.86
18	B	1527	1384	50.20	0.03	0.75	0.86
19	B	1337	1211	71.47	1.76	0.75	0.86
20	B	1229	1114	2.60	0.26	0.75	0.86
21	B	967	877	5.39	2.56	0.75	0.86
22	B	577	523	21.92	1.53	0.75	0.86
23	B	533	483	2.25	0.96	0.75	0.86
24	B	149	135	0.35	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 19469.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17646.8 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 HF/Def2TZVPP

A	B	C
0.34818	0.28591	0.16653

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

Geometric Data calculated at HF/Def2TZVPP

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	1.375
C3	0.000	1.285	-0.606
C4	0.000	-1.285	-0.606
H5	-0.002	2.132	0.063
H6	0.002	-2.132	0.063
H7	0.875	1.326	-1.245
H8	-0.872	1.324	-1.249
H9	-0.875	-1.326	-1.245
H10	0.872	-1.324	-1.249

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1861	1.5109	1.5109	2.1357	2.1357	2.1403	2.1406	2.1403	2.1406
O2	1.1861		2.3609	2.3609	2.5033	2.5033	3.0643	3.0660	3.0643	3.0660
C3	1.5109	2.3609		2.5705	1.0789	3.4821	1.0845	1.0845	2.8275	2.8257
C4	1.5109	2.3609	2.5705		3.4821	1.0789	2.8275	2.8257	1.0845	1.0845
H5	2.1357	2.5033	1.0789	3.4821		4.2641	1.7693	1.7694	3.7991	3.7991
H6	2.1357	2.5033	3.4821	1.0789	4.2641		3.7991	3.7991	1.7693	1.7694
H7	2.1403	3.0643	1.0845	2.8275	1.7693	3.7991		1.7464	3.1776	2.6507
H8	2.1406	3.0660	1.0845	2.8257	1.7694	3.7991	1.7464		2.6507	3.1711
H9	2.1403	3.0643	2.8275	1.0845	3.7991	1.7693	3.1776	2.6507		1.7464
H10	2.1406	3.0660	2.8257	1.0845	3.7991	1.7694	2.6507	3.1711	1.7464

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.989	C1	C3	H7	110.026
C1	C3	H8	110.049	C1	C4	H6	109.989
C1	C4	H9	110.026	C1	C4	H10	110.049
O2	C1	C3	121.717	O2	C1	C4	121.717
C3	C1	C4	116.567	H5	C3	H7	109.733
H5	C3	H8	109.744	H6	C4	H9	109.733
H6	C4	H10	109.744	H7	C3	H8	107.258
H9	C4	H10	107.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.332
2	O	-0.416
3	C	-0.186
4	C	-0.186
5	H	0.102
6	H	0.102
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

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	-3.208	3.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.196	0.001	0.000
y	0.001	-23.588	0.000
z	0.000	0.000	-29.348

Traceless
	x	y	z
x	2.272	0.001	0.000
y	0.001	3.184	0.000
z	0.000	0.000	-5.456

Polar
3z²-r²	-10.912
x²-y²	-0.608
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	4.541	0.000	0.000
y	0.000	5.769	0.000
z	0.000	0.000	6.106

<r²> (average value of r²) Å²

<r²>	81.016
(<r²>)^1/2	9.001

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-192.042538
Energy at 298.15K	-192.048656
HF Energy	-192.042538
Nuclear repulsion energy	120.504299

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2972	13.29
2	A	3216	2915	0.00
3	A	3172	2875	12.11
4	A	1981	1796	259.41
5	A	1586	1438	26.59
6	A	1586	1437	0.05
7	A	1518	1376	9.23
8	A	1178	1067	0.57
9	A	966	875	0.00
10	A	838	760	0.19
11	A	402	364	1.84
12	A	46	41	0.00
13	B	3277	2970	18.74
14	B	3226	2924	36.25
15	B	3164	2868	2.59
16	B	1608	1457	18.03
17	B	1578	1430	0.16
18	B	1527	1384	50.18
19	B	1336	1211	71.49
20	B	1229	1114	2.60
21	B	967	877	5.39
22	B	577	523	21.92
23	B	533	483	2.25
24	B	149	135	0.35

Unscaled Zero Point Vibrational Energy (zpe) 19468.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17646.6 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 HF/Def2TZVPP

A	B	C
0.34820	0.28589	0.16653

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

Geometric Data calculated at HF/Def2TZVPP

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	1.374
C3	0.000	1.285	-0.606
C4	0.000	-1.285	-0.606
H5	0.144	2.127	0.054
H6	-0.144	-2.127	0.054
H7	0.776	1.268	-1.362
H8	-0.950	1.389	-1.119
H9	-0.776	-1.268	-1.362
H10	0.950	-1.389	-1.119

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1860	1.5106	1.5106	2.1362	2.1362	2.1478	2.1310	2.1478	2.1310
O2	1.1860		2.3603	2.3603	2.5077	2.5077	3.1140	3.0082	3.1140	3.0082
C3	1.5106	2.3603		2.5704	1.0790	3.4784	1.0838	1.0849	2.7737	2.8840
C4	1.5106	2.3603	2.5704		3.4784	1.0790	2.7737	2.8840	1.0838	1.0849
H5	2.1362	2.5077	1.0790	3.4784		4.2639	1.7725	1.7658	3.7918	3.7932
H6	2.1362	2.5077	3.4784	1.0790	4.2639		3.7918	3.7932	1.7725	1.7658
H7	2.1478	3.1140	1.0838	2.7737	1.7725	3.7918		1.7470	2.9733	2.6737
H8	2.1310	3.0082	1.0849	2.8840	1.7658	3.7932	1.7470		2.6737	3.3653
H9	2.1478	3.1140	2.7737	1.0838	3.7918	1.7725	2.9733	2.6737		1.7470
H10	2.1310	3.0082	2.8840	1.0849	3.7932	1.7658	2.6737	3.3653	1.7470

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.042	C1	C3	H7	110.687
C1	C3	H8	109.281	C1	C4	H6	110.042
C1	C4	H9	110.687	C1	C4	H10	109.281
O2	C1	C3	121.699	O2	C1	C4	121.699
C3	C1	C4	116.601	H5	C3	H7	110.075
H5	C3	H8	109.376	H6	C4	H9	110.075
H6	C4	H10	109.376	H7	C3	H8	107.327
H9	C4	H10	107.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.332
2	O	-0.416
3	C	-0.186
4	C	-0.186
5	H	0.102
6	H	0.102
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

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	-3.208	3.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.196	-0.000	0.000
y	-0.000	-23.587	0.000
z	0.000	0.000	-29.348

Traceless
	x	y	z
x	2.272	-0.000	0.000
y	-0.000	3.185	0.000
z	0.000	0.000	-5.456

Polar
3z²-r²	-10.913
x²-y²	-0.609
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	4.541	-0.000	0.000
y	-0.000	5.770	0.000
z	0.000	0.000	6.106

<r²> (average value of r²) Å²

<r²>	81.017
(<r²>)^1/2	9.001

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-191.957031
Energy at 298.15K	-191.963185
HF Energy	-191.957031
Nuclear repulsion energy	117.741041

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2942	36.67
2	A'	3210	2909	32.37
3	A'	3129	2837	48.96
4	A'	1615	1464	4.46
5	A'	1600	1450	9.32
6	A'	1535	1391	2.98
7	A'	1401	1270	49.48
8	A'	1202	1090	0.01
9	A'	1057	958	10.71
10	A'	842	763	6.20
11	A'	419	380	0.45
12	A'	347	315	0.55
13	A'	201	182	0.34
14	A"	3243	2939	11.91
15	A"	3208	2907	14.37
16	A"	3125	2832	24.55
17	A"	1595	1445	0.07
18	A"	1586	1438	3.63
19	A"	1520	1377	2.31
20	A"	1288	1168	7.94
21	A"	1048	950	4.03
22	A"	1028	932	0.00
23	A"	413	374	8.24
24	A"	182	165	0.02

Unscaled Zero Point Vibrational Energy (zpe) 19018.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17238.1 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/Def2TZVPP

A	B	C
0.34335	0.27287	0.16406

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	0.258	0.000
O2	-0.544	1.266	0.000
C3	0.182	-0.581	1.295
C4	0.182	-0.581	-1.295
H5	-0.826	-0.662	1.691
H6	-0.826	-0.662	-1.691
H7	0.563	-1.572	1.125
H8	0.803	-0.117	2.055
H9	0.563	-1.572	-1.125
H10	0.803	-0.117	-2.055

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2417	1.5437	1.5437	2.1733	2.1733	2.1821	2.1794	2.1821	2.1794
O2	1.2417		2.3701	2.3701	2.5804	2.5804	3.2473	2.8198	3.2473	2.8198
C3	1.5437	2.3701		2.5905	1.0856	3.1529	1.0747	1.0855	2.6431	3.4386
C4	1.5437	2.3701	2.5905		3.1529	1.0856	2.6431	3.4386	1.0747	1.0855
H5	2.1733	2.5804	1.0856	3.1529		3.3825	1.7538	1.7559	3.2695	4.1211
H6	2.1733	2.5804	3.1529	1.0856	3.3825		3.2695	4.1211	1.7538	1.7559
H7	2.1821	3.2473	1.0747	2.6431	1.7538	3.2695		1.7425	2.2509	3.5052
H8	2.1794	2.8198	1.0855	3.4386	1.7559	4.1211	1.7425		3.5052	4.1094
H9	2.1821	3.2473	2.6431	1.0747	3.2695	1.7538	2.2509	3.5052		1.7425
H10	2.1794	2.8198	3.4386	1.0855	4.1211	1.7559	3.5052	4.1094	1.7425

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.161
2	O	-0.231
3	C	-0.160
4	C	-0.160
5	H	0.057
6	H	0.057
7	H	0.059
8	H	0.079
9	H	0.059
10	H	0.079

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

	x	y	z	Total
	0.549	-1.652	0.000	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.329	0.482	0.000
y	0.482	-27.191	0.000
z	0.000	0.000	-23.365

Traceless
	x	y	z
x	-1.050	0.482	0.000
y	0.482	-2.344	0.000
z	0.000	0.000	3.394

Polar
3z²-r²	6.789
x²-y²	0.863
xy	0.482
xz	0.000
yz	0.000

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

	x	y	z
x	5.082	-0.280	0.000
y	-0.280	5.527	0.000
z	0.000	0.000	5.993

<r²> (average value of r²) Å²

<r²>	82.398
(<r²>)^1/2	9.077

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

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)