CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.249031
Energy at 298.15K
HF Energy	-232.249031
Nuclear repulsion energy	175.452052

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 PBEPBE/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	48	48	0.10
2	A	101	100	0.14
3	A	186	184	0.17
4	A	238	236	5.29
5	A	390	387	3.52
6	A	458	454	0.15
7	A	572	568	5.60
8	A	721	715	2.66
9	A	742	736	5.34
10	A	904	897	11.65
11	A	915	907	5.26
12	A	980	971	4.27
13	A	1072	1063	1.05
14	A	1084	1075	0.29
15	A	1147	1138	68.93
16	A	1234	1224	0.02
17	A	1313	1302	13.71
18	A	1328	1318	53.42
19	A	1362	1351	7.02
20	A	1394	1383	7.73
21	A	1413	1402	21.88
22	A	1425	1413	10.00
23	A	1440	1429	9.03
24	A	1448	1437	8.41
25	A	1728	1714	149.96
26	A	2941	2917	17.66
27	A	2966	2941	3.59
28	A	2967	2943	9.23
29	A	2980	2956	21.82
30	A	3027	3002	7.47
31	A	3049	3024	18.79
32	A	3054	3029	17.20
33	A	3080	3055	8.51

Unscaled Zero Point Vibrational Energy (zpe) 23853.8 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 23658.2 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 PBEPBE/6-311+G(3df,2p)

A	B	C
0.31547	0.11925	0.09099

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

Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	-0.509	0.027
C2	0.529	0.170	-0.016
C3	-0.684	-0.750	-0.049
C4	-2.020	-0.024	0.040
O5	0.420	1.385	-0.018
H6	2.680	0.224	-0.142
H7	2.029	-0.971	1.016
H8	1.951	-1.320	-0.712
H9	-2.856	-0.734	-0.010
H10	-2.102	0.539	0.979
H11	-2.129	0.698	-0.779
H12	-0.613	-1.343	-0.978
H13	-0.569	-1.491	0.762

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5171	2.5812	3.9349	2.3946	1.0949	1.1013	1.0995	4.7458	4.2301	4.2682	2.8185	2.7430
C2	1.5171		1.5227	2.5569	1.2194	2.1559	2.1495	2.1743	3.5031	2.8364	2.8150	2.1255	2.1377
C3	2.5812	1.5227		1.5232	2.4032	3.5038	2.9233	2.7768	2.1718	2.1739	2.1724	1.1049	1.1041
C4	3.9349	2.5569	1.5232		2.8177	4.7106	4.2719	4.2447	1.0979	1.0977	1.0972	2.1812	2.1864
O5	2.3946	1.2194	2.4032	2.8177		2.5444	3.0348	3.1847	3.9009	2.8399	2.7468	3.0706	3.1392
H6	1.0949	2.1559	3.5038	4.7106	2.5444		1.7873	1.7999	5.6198	4.9217	4.8745	3.7415	3.7836
H7	1.1013	2.1495	2.9233	4.2719	3.0348	1.7873		1.7653	4.9971	4.3984	4.8272	3.3311	2.6619
H8	1.0995	2.1743	2.7768	4.2447	3.1847	1.7999	1.7653		4.8929	4.7687	4.5527	2.5778	2.9245
H9	4.7458	3.5031	2.1718	1.0979	3.9009	5.6198	4.9971	4.8929		1.7799	1.7811	2.5174	2.5292
H10	4.2301	2.8364	2.1739	1.0977	2.8399	4.9217	4.3984	4.7687	1.7799		1.7650	3.0964	2.5530
H11	4.2682	2.8150	2.1724	1.0972	2.7468	4.8745	4.8272	4.5527	1.7811	1.7650		2.5510	3.0986
H12	2.8185	2.1255	1.1049	2.1812	3.0706	3.7415	3.3311	2.5778	2.5174	3.0964	2.5510		1.7462
H13	2.7430	2.1377	1.1041	2.1864	3.1392	3.7836	2.6619	2.9245	2.5292	2.5530	3.0986	1.7462

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.237	C1	C2	O5	121.727
C2	C1	H6	110.210	C2	C1	H7	109.326
C2	C1	H8	111.397	C2	C3	C4	114.167
C2	C3	H12	106.906	C2	C3	H13	107.877
C3	C2	O5	122.034	C3	C4	H9	110.862
C3	C4	H10	111.046	C3	C4	H11	110.951
C4	C3	H12	111.191	C4	C3	H13	111.656
H6	C1	H7	108.938	H6	C1	H8	110.211
H7	C1	H8	106.664	H9	C4	H10	108.328
H9	C4	H11	108.463	H10	C4	H11	107.055
H12	C3	H13	104.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	0.375
3	C	-0.205
4	C	-0.282
5	O	-0.692
6	H	0.129
7	H	0.149
8	H	0.133
9	H	0.112
10	H	0.128
11	H	0.129
12	H	0.139
13	H	0.133

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

	x	y	z	Total
	0.154	-2.851	0.026	2.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.420	-1.185	0.121
y	-1.185	-35.724	0.027
z	0.121	0.027	-31.020

Traceless
	x	y	z
x	2.952	-1.185	0.121
y	-1.185	-5.004	0.027
z	0.121	0.027	2.052

Polar
3z²-r²	4.104
x²-y²	5.304
xy	-1.185
xz	0.121
yz	0.027

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

	x	y	z
x	9.775	-0.218	0.046
y	-0.218	8.677	0.006
z	0.046	0.006	6.668

<r²> (average value of r²) Å²

<r²>	138.053
(<r²>)^1/2	11.750

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.249031
Energy at 298.15K	-232.257105
Nuclear repulsion energy	175.452052

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 PBEPBE/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3055	8.51
2	A	3054	3029	17.20
3	A	3049	3024	18.79
4	A	3027	3002	7.47
5	A	2980	2956	21.82
6	A	2967	2943	9.23
7	A	2966	2941	3.59
8	A	2941	2917	17.66
9	A	1728	1714	149.96
10	A	1448	1437	8.41
11	A	1440	1429	9.03
12	A	1425	1413	10.00
13	A	1413	1402	21.88
14	A	1394	1383	7.73
15	A	1362	1351	7.02
16	A	1328	1318	53.42
17	A	1313	1302	13.71
18	A	1234	1224	0.02
19	A	1147	1138	68.93
20	A	1084	1075	0.29
21	A	1072	1063	1.05
22	A	980	971	4.27
23	A	915	907	5.26
24	A	904	897	11.65
25	A	742	736	5.34
26	A	721	715	2.66
27	A	572	568	5.60
28	A	458	454	0.15
29	A	390	387	3.52
30	A	238	236	5.29
31	A	186	184	0.17
32	A	101	100	0.14
33	A	48	48	0.10

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311+G(3df,2p)

A	B	C
0.31547	0.11925	0.09099

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

Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	-0.509	0.027
C2	0.529	0.170	-0.016
C3	-0.684	-0.750	-0.049
C4	-2.020	-0.024	0.040
O5	0.420	1.385	-0.018
H6	2.680	0.224	-0.142
H7	2.029	-0.971	1.016
H8	1.951	-1.320	-0.712
H9	-2.856	-0.734	-0.010
H10	-2.102	0.539	0.979
H11	-2.129	0.698	-0.779
H12	-0.613	-1.343	-0.978
H13	-0.569	-1.491	0.762

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5171	2.5812	3.9349	2.3946	1.0949	1.1013	1.0995	4.7458	4.2301	4.2682	2.8185	2.7430
C2	1.5171		1.5227	2.5569	1.2194	2.1559	2.1495	2.1743	3.5031	2.8364	2.8150	2.1255	2.1377
C3	2.5812	1.5227		1.5232	2.4032	3.5038	2.9233	2.7768	2.1718	2.1739	2.1724	1.1049	1.1041
C4	3.9349	2.5569	1.5232		2.8177	4.7106	4.2719	4.2447	1.0979	1.0977	1.0972	2.1812	2.1864
O5	2.3946	1.2194	2.4032	2.8177		2.5444	3.0348	3.1847	3.9009	2.8399	2.7468	3.0706	3.1392
H6	1.0949	2.1559	3.5038	4.7106	2.5444		1.7873	1.7999	5.6198	4.9217	4.8745	3.7415	3.7836
H7	1.1013	2.1495	2.9233	4.2719	3.0348	1.7873		1.7653	4.9971	4.3984	4.8272	3.3311	2.6619
H8	1.0995	2.1743	2.7768	4.2447	3.1847	1.7999	1.7653		4.8929	4.7687	4.5527	2.5778	2.9245
H9	4.7458	3.5031	2.1718	1.0979	3.9009	5.6198	4.9971	4.8929		1.7799	1.7811	2.5174	2.5292
H10	4.2301	2.8364	2.1739	1.0977	2.8399	4.9217	4.3984	4.7687	1.7799		1.7650	3.0964	2.5530
H11	4.2682	2.8150	2.1724	1.0972	2.7468	4.8745	4.8272	4.5527	1.7811	1.7650		2.5510	3.0986
H12	2.8185	2.1255	1.1049	2.1812	3.0706	3.7415	3.3311	2.5778	2.5174	3.0964	2.5510		1.7462
H13	2.7430	2.1377	1.1041	2.1864	3.1392	3.7836	2.6619	2.9245	2.5292	2.5530	3.0986	1.7462

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.237	C1	C2	O5	121.727
C2	C1	H6	110.210	C2	C1	H7	109.326
C2	C1	H8	111.397	C2	C3	C4	114.167
C2	C3	H12	106.906	C2	C3	H13	107.877
C3	C2	O5	122.034	C3	C4	H9	110.862
C3	C4	H10	111.046	C3	C4	H11	110.951
C4	C3	H12	111.191	C4	C3	H13	111.656
H6	C1	H7	108.938	H6	C1	H8	110.211
H7	C1	H8	106.664	H9	C4	H10	108.328
H9	C4	H11	108.463	H10	C4	H11	107.055
H12	C3	H13	104.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	0.375
3	C	-0.205
4	C	-0.282
5	O	-0.692
6	H	0.129
7	H	0.149
8	H	0.133
9	H	0.112
10	H	0.128
11	H	0.129
12	H	0.139
13	H	0.133

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

	x	y	z	Total
	0.154	-2.851	0.026	2.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.420	-1.185	0.121
y	-1.185	-35.724	0.027
z	0.121	0.027	-31.020

Traceless
	x	y	z
x	2.952	-1.185	0.121
y	-1.185	-5.004	0.027
z	0.121	0.027	2.052

Polar
3z²-r²	4.104
x²-y²	5.304
xy	-1.185
xz	0.121
yz	0.027

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

	x	y	z
x	9.775	-0.218	0.046
y	-0.218	8.677	0.006
z	0.046	0.006	6.668

<r²> (average value of r²) Å²

<r²>	138.053
(<r²>)^1/2	11.750

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)