CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-232.446462
Energy at 298.15K	-232.454684
Nuclear repulsion energy	176.273481

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3041	9.99
2	A	3133	3017	21.16
3	A	3126	3010	23.12
4	A	3107	2992	10.47
5	A	3053	2940	19.97
6	A	3051	2938	12.62
7	A	3040	2928	6.15
8	A	3021	2909	16.90
9	A	1814	1748	154.04
10	A	1495	1440	9.86
11	A	1486	1431	9.40
12	A	1472	1418	11.62
13	A	1460	1406	21.10
14	A	1445	1391	5.24
15	A	1409	1357	7.66
16	A	1384	1332	65.37
17	A	1363	1313	10.97
18	A	1278	1231	0.00
19	A	1187	1143	70.46
20	A	1125	1083	0.52
21	A	1107	1066	1.07
22	A	1007	970	4.79
23	A	950	915	4.55
24	A	939	904	10.35
25	A	768	740	3.65
26	A	749	722	3.05
27	A	593	571	8.15
28	A	474	457	0.20
29	A	399	385	4.03
30	A	246	237	5.27
31	A	191	184	0.17
32	A	105	101	0.09
33	A	53	51	0.14

Unscaled Zero Point Vibrational Energy (zpe) 24592.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 23685.2 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 B3PW91/6-311G**

A	B	C
0.31963	0.12008	0.09180

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	-0.503	0.031
C2	0.526	0.169	-0.018
C3	-0.682	-0.751	-0.054
C4	-2.012	-0.022	0.044
O5	0.414	1.373	-0.021
H6	2.665	0.232	-0.150
H7	2.031	-0.946	1.022
H8	1.951	-1.316	-0.697
H9	-2.847	-0.724	-0.018
H10	-2.090	0.523	0.988
H11	-2.113	0.711	-0.759
H12	-0.618	-1.330	-0.985
H13	-0.569	-1.493	0.747

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5135	2.5764	3.9225	2.3818	1.0897	1.0956	1.0939	4.7331	4.2120	4.2488	2.8218	2.7377
C2	1.5135		1.5186	2.5455	1.2087	2.1438	2.1422	2.1677	3.4888	2.8253	2.7943	2.1195	2.1321
C3	2.5764	1.5186		1.5197	2.3896	3.4893	2.9248	2.7688	2.1651	2.1660	2.1636	1.0988	1.0980
C4	3.9225	2.5455	1.5197		2.7985	4.6873	4.2604	4.2344	1.0929	1.0924	1.0917	2.1717	2.1772
O5	2.3818	1.2087	2.3896	2.7985		2.5264	3.0127	3.1702	3.8764	2.8305	2.7148	3.0497	3.1251
H6	1.0897	2.1438	3.4893	4.6873	2.5264		1.7784	1.7909	5.5952	4.8979	4.8404	3.7304	3.7731
H7	1.0956	2.1422	2.9248	4.2604	3.0127	1.7784		1.7604	4.9919	4.3750	4.8050	3.3454	2.6707
H8	1.0939	2.1677	2.7688	4.2344	3.1702	1.7909	1.7604		4.8816	4.7493	4.5422	2.5851	2.9098
H9	4.7331	3.4888	2.1651	1.0929	3.8764	5.5952	4.9919	4.8816		1.7717	1.7734	2.5042	2.5228
H10	4.2120	2.8253	2.1660	1.0924	2.8305	4.8979	4.3750	4.7493	1.7717		1.7574	3.0818	2.5369
H11	4.2488	2.7943	2.1636	1.0917	2.7148	4.8404	4.8050	4.5422	1.7734	1.7574		2.5404	3.0836
H12	2.8218	2.1195	1.0988	2.1717	3.0497	3.7304	3.3454	2.5851	2.5042	3.0818	2.5404		1.7407
H13	2.7377	2.1321	1.0980	2.1772	3.1251	3.7731	2.6707	2.9098	2.5228	2.5369	3.0836	1.7407

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	116.360	C1	C2	O5	121.680
C2	C1	H6	109.808	C2	C1	H7	109.327
C2	C1	H8	111.463	C2	C3	C4	113.818
C2	C3	H12	107.058	C2	C3	H13	108.069
C3	C2	O5	121.959	C3	C4	H9	110.877
C3	C4	H10	110.982	C3	C4	H11	110.824
C4	C3	H12	111.047	C4	C3	H13	111.537
H6	C1	H7	108.936	H6	C1	H8	110.204
H7	C1	H8	107.030	H9	C4	H10	108.337
H9	C4	H11	108.539	H10	C4	H11	107.155
H12	C3	H13	104.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	C	0.194
3	C	-0.318
4	C	-0.320
5	O	-0.305
6	H	0.149
7	H	0.144
8	H	0.132
9	H	0.118
10	H	0.130
11	H	0.135
12	H	0.147
13	H	0.141

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

	x	y	z	Total
	0.219	-2.751	0.035	2.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.990	-1.099	0.156
y	-1.099	-34.942	0.033
z	0.156	0.033	-30.476

Traceless
	x	y	z
x	2.720	-1.099	0.156
y	-1.099	-4.709	0.033
z	0.156	0.033	1.990

Polar
3z²-r²	3.979
x²-y²	4.953
xy	-1.099
xz	0.156
yz	0.033

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

	x	y	z
x	8.102	-0.201	0.033
y	-0.201	7.399	0.002
z	0.033	0.002	5.747

<r²> (average value of r²) Å²

<r²>	136.675
(<r²>)^1/2	11.691

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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