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 B3LYP/TZVP

	hartrees
Energy at 0K	-193.230738
Energy at 298.15K	-193.236662
HF Energy	-193.230738
Nuclear repulsion energy	119.394942

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 B3LYP/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	3145	3036	7.51	74.01	0.56	0.72
2	A	3084	2977	1.03	18.42	0.62	0.77
3	A	3036	2931	6.40	277.58	0.01	0.02
4	A	1789	1727	185.74	9.73	0.59	0.74
5	A	1475	1424	21.70	16.44	0.68	0.81
6	A	1468	1417	7.18	16.97	0.74	0.85
7	A	1392	1344	20.57	2.11	0.73	0.84
8	A	1087	1049	0.03	3.14	0.49	0.66
9	A	887	857	0.10	1.79	0.71	0.83
10	A	781	754	1.74	13.58	0.14	0.25
11	A	382	369	1.35	0.49	0.51	0.67
12	A	57	55	0.01	0.25	0.75	0.86
13	B	3144	3035	12.25	54.83	0.75	0.86
14	B	3090	2983	19.65	93.27	0.75	0.86
15	B	3029	2924	1.21	1.62	0.75	0.86
16	B	1490	1439	23.17	0.29	0.75	0.86
17	B	1465	1415	1.08	1.88	0.75	0.86
18	B	1392	1344	59.19	1.57	0.75	0.86
19	B	1235	1192	79.37	1.33	0.75	0.86
20	B	1120	1082	2.75	0.11	0.75	0.86
21	B	890	859	9.76	2.99	0.75	0.86
22	B	540	522	13.27	2.15	0.75	0.86
23	B	491	474	0.68	0.97	0.75	0.86
24	B	125	120	0.03	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18295.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 17662.9 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 B3LYP/TZVP

A	B	C
0.33940	0.28361	0.16384

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.395
C3	0.000	1.289	-0.612
C4	0.000	-1.289	-0.612
H5	0.130	2.139	0.054
H6	-0.130	-2.139	0.054
H7	0.790	1.281	-1.367
H8	-0.949	1.392	-1.147
H9	-0.790	-1.281	-1.367
H10	0.949	-1.392	-1.147

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	1.5156	1.5156	2.1474	2.1474	2.1621	2.1473	2.1621	2.1473
O2	1.2108		2.3859	2.3859	2.5285	2.5285	3.1462	3.0497	3.1462	3.0497
C3	1.5156	2.3859		2.5784	1.0880	3.4952	1.0930	1.0941	2.7933	2.8940
C4	1.5156	2.3859	2.5784		3.4952	1.0880	2.7933	2.8940	1.0930	1.0941
H5	2.1474	2.5285	1.0880	3.4952		4.2869	1.7866	1.7792	3.8170	3.8189
H6	2.1474	2.5285	3.4952	1.0880	4.2869		3.8170	3.8189	1.7866	1.7792
H7	2.1621	3.1462	1.0930	2.7933	1.7866	3.8170		1.7568	3.0109	2.6872
H8	2.1473	3.0497	1.0941	2.8940	1.7792	3.8189	1.7568		2.6872	3.3696
H9	2.1621	3.1462	2.7933	1.0930	3.8170	1.7866	3.0109	2.6872		1.7568
H10	2.1473	3.0497	2.8940	1.0941	3.8189	1.7792	2.6872	3.3696	1.7568

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.050	C1	C3	H7	110.921
C1	C3	H8	109.679	C1	C4	H6	110.050
C1	C4	H9	110.921	C1	C4	H10	109.679
O2	C1	C3	121.718	O2	C1	C4	121.718
C3	C1	C4	116.564	H5	C3	H7	110.004
H5	C3	H8	109.241	H6	C4	H9	110.004
H6	C4	H10	109.241	H7	C3	H8	106.882
H9	C4	H10	106.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.274
3	C	-0.348
4	C	-0.348
5	H	0.147
6	H	0.147
7	H	0.121
8	H	0.132
9	H	0.121
10	H	0.132

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	-3.052	3.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.409	-0.072	0.000
y	-0.072	-23.915	0.000
z	0.000	0.000	-29.358

Traceless
	x	y	z
x	2.227	-0.072	0.000
y	-0.072	2.968	0.000
z	0.000	0.000	-5.196

Polar
3z²-r²	-10.392
x²-y²	-0.494
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	4.665	-0.022	0.000
y	-0.022	6.175	0.000
z	0.000	0.000	6.567

<r²> (average value of r²) Å²

<r²>	82.169
(<r²>)^1/2	9.065

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-193.230744
Energy at 298.15K	-193.236716
HF Energy	-193.230744
Nuclear repulsion energy	119.394485

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3037	7.54
2	A	3085	2978	1.12
3	A	3036	2931	6.37
4	A	1789	1727	185.70
5	A	1476	1425	21.16
6	A	1468	1418	7.73
7	A	1392	1344	20.53
8	A	1087	1050	0.04
9	A	888	857	0.10
10	A	781	754	1.74
11	A	382	369	1.34
12	A	74	71	0.02
13	B	3145	3036	12.24
14	B	3091	2984	19.59
15	B	3030	2925	1.20
16	B	1491	1439	23.18
17	B	1466	1415	1.04
18	B	1392	1344	59.28
19	B	1235	1192	79.20
20	B	1120	1082	2.78
21	B	891	860	9.90
22	B	540	522	13.28
23	B	491	474	0.67
24	B	134	129	0.04

Unscaled Zero Point Vibrational Energy (zpe) 18314.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 17680.7 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 B3LYP/TZVP

A	B	C
0.33937	0.28363	0.16384

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.395
C3	0.000	1.289	-0.612
C4	0.000	-1.289	-0.612
H5	0.136	2.139	0.053
H6	-0.136	-2.139	0.053
H7	0.786	1.279	-1.372
H8	-0.952	1.395	-1.142
H9	-0.786	-1.279	-1.372
H10	0.952	-1.395	-1.142

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2109	1.5155	1.5155	2.1476	2.1476	2.1622	2.1469	2.1622	2.1469
O2	1.2109		2.3859	2.3859	2.5292	2.5292	3.1480	3.0474	3.1480	3.0474
C3	1.5155	2.3859		2.5783	1.0880	3.4950	1.0930	1.0941	2.7910	2.8962
C4	1.5155	2.3859	2.5783		3.4950	1.0880	2.7910	2.8962	1.0930	1.0941
H5	2.1476	2.5292	1.0880	3.4950		4.2871	1.7867	1.7790	3.8162	3.8183
H6	2.1476	2.5292	3.4950	1.0880	4.2871		3.8162	3.8183	1.7867	1.7790
H7	2.1622	3.1480	1.0930	2.7910	1.7867	3.8162		1.7568	3.0024	2.6884
H8	2.1469	3.0474	1.0941	2.8962	1.7790	3.8183	1.7568		2.6884	3.3767
H9	2.1622	3.1480	2.7910	1.0930	3.8162	1.7867	3.0024	2.6884		1.7568
H10	2.1469	3.0474	2.8962	1.0941	3.8183	1.7790	2.6884	3.3767	1.7568

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.066	C1	C3	H7	110.935
C1	C3	H8	109.648	C1	C4	H6	110.066
C1	C4	H9	110.935	C1	C4	H10	109.648
O2	C1	C3	121.720	O2	C1	C4	121.720
C3	C1	C4	116.560	H5	C3	H7	110.014
H5	C3	H8	109.227	H6	C4	H9	110.014
H6	C4	H10	109.227	H7	C3	H8	106.885
H9	C4	H10	106.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.274
3	C	-0.349
4	C	-0.349
5	H	0.147
6	H	0.147
7	H	0.121
8	H	0.132
9	H	0.121
10	H	0.132

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	-3.052	3.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.408	-0.075	0.000
y	-0.075	-23.912	0.000
z	0.000	0.000	-29.361

Traceless
	x	y	z
x	2.228	-0.075	0.000
y	-0.075	2.972	0.000
z	0.000	0.000	-5.200

Polar
3z²-r²	-10.401
x²-y²	-0.496
xy	-0.075
xz	0.000
yz	0.000

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

	x	y	z
x	4.665	-0.023	0.000
y	-0.023	6.176	0.000
z	0.000	0.000	6.567

<r²> (average value of r²) Å²

<r²>	82.168
(<r²>)^1/2	9.065

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-193.109628
Energy at 298.15K	-193.115528
HF Energy	-193.109628
Nuclear repulsion energy	117.594576

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3015	10.02
2	A'	3078	2972	20.36
3	A'	2970	2867	67.66
4	A'	1500	1448	10.47
5	A'	1470	1419	7.86
6	A'	1407	1359	2.79
7	A'	1261	1217	3.78
8	A'	1095	1057	0.14
9	A'	983	949	0.20
10	A'	773	747	10.02
11	A'	386	373	1.24
12	A'	322	311	2.06
13	A'	189	182	0.56
14	A"	3122	3014	14.62
15	A"	3079	2973	3.96
16	A"	2965	2862	34.75
17	A"	1479	1428	0.10
18	A"	1459	1409	6.80
19	A"	1378	1331	0.10
20	A"	1096	1058	0.15
21	A"	966	933	1.23
22	A"	961	927	0.32
23	A"	358	346	3.14
24	A"	179	173	0.12

Unscaled Zero Point Vibrational Energy (zpe) 17799.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 17183.2 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 B3LYP/TZVP

A	B	C
0.34107	0.27287	0.16395

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.272	0.000
O2	-0.538	1.278	0.000
C3	0.180	-0.592	1.296
C4	0.180	-0.592	-1.296
H5	-0.836	-0.677	1.691
H6	-0.836	-0.677	-1.691
H7	0.570	-1.584	1.123
H8	0.801	-0.117	2.057
H9	0.570	-1.584	-1.123
H10	0.801	-0.117	-2.057

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2356	1.5576	1.5576	2.1893	2.1893	2.2044	2.1835	2.2044	2.1835
O2	1.2356		2.3856	2.3856	2.6025	2.6025	3.2683	2.8226	3.2683	2.8226
C3	1.5576	2.3856		2.5921	1.0932	3.1564	1.0806	1.0912	2.6434	3.4429
C4	1.5576	2.3856	2.5921		3.1564	1.0932	2.6434	3.4429	1.0806	1.0912
H5	2.1893	2.6025	1.0932	3.1564		3.3826	1.7673	1.7684	3.2739	4.1282
H6	2.1893	2.6025	3.1564	1.0932	3.3826		3.2739	4.1282	1.7673	1.7684
H7	2.2044	3.2683	1.0806	2.6434	1.7673	3.2739		1.7553	2.2452	3.5095
H8	2.1835	2.8226	1.0912	3.4429	1.7684	4.1282	1.7553		3.5095	4.1136
H9	2.2044	3.2683	2.6434	1.0806	3.2739	1.7673	2.2452	3.5095		1.7553
H10	2.1835	2.8226	3.4429	1.0912	4.1282	1.7684	3.5095	4.1136	1.7553

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.048
2	O	-0.123
3	C	-0.342
4	C	-0.342
5	H	0.111
6	H	0.111
7	H	0.125
8	H	0.143
9	H	0.125
10	H	0.143

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

	x	y	z	Total
	0.508	-1.836	0.000	1.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.722	0.213	0.000
y	0.213	-27.406	0.000
z	0.000	0.000	-23.194

Traceless
	x	y	z
x	-1.422	0.213	0.000
y	0.213	-2.448	0.000
z	0.000	0.000	3.870

Polar
3z²-r²	7.739
x²-y²	0.684
xy	0.213
xz	0.000
yz	0.000

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

	x	y	z
x	5.536	-0.412	0.000
y	-0.412	6.369	0.000
z	0.000	0.000	6.695

<r²> (average value of r²) Å²

<r²>	82.649
(<r²>)^1/2	9.091

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/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: B3LYP/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)