CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-232.220157
Energy at 298.15K	-232.228261
Nuclear repulsion energy	175.168387

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3053	13.31
2	A	3063	3031	24.09
3	A	3056	3024	26.90
4	A	3032	3000	13.21
5	A	2987	2956	24.97
6	A	2974	2943	14.17
7	A	2970	2939	5.93
8	A	2947	2916	19.47
9	A	1742	1723	131.75
10	A	1470	1455	10.34
11	A	1462	1447	10.59
12	A	1444	1429	12.12
13	A	1434	1419	21.76
14	A	1416	1401	8.75
15	A	1378	1363	9.79
16	A	1345	1331	59.24
17	A	1327	1313	15.18
18	A	1251	1238	0.00
19	A	1153	1141	71.72
20	A	1095	1083	0.49
21	A	1081	1069	0.83
22	A	986	975	5.10
23	A	926	916	4.30
24	A	913	903	12.79
25	A	745	737	4.66
26	A	729	721	3.04
27	A	575	569	5.70
28	A	460	456	0.32
29	A	390	386	3.88
30	A	242	239	4.94
31	A	187	185	0.18
32	A	105	104	0.08
33	A	53	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 24009.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 23759.6 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 PBEPBE/6-311G*

A	B	C
0.31446	0.11895	0.09078

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.890	-0.507	0.033
C2	0.529	0.170	-0.020
C3	-0.686	-0.755	-0.059
C4	-2.020	-0.024	0.048
O5	0.414	1.385	-0.023
H6	2.681	0.228	-0.159
H7	2.048	-0.940	1.036
H8	1.963	-1.338	-0.686
H9	-2.863	-0.727	-0.020
H10	-2.100	0.517	1.002
H11	-2.124	0.722	-0.752
H12	-0.626	-1.336	-0.999
H13	-0.572	-1.513	0.740

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5209	2.5887	3.9388	2.3994	1.0972	1.1036	1.1018	4.7581	4.2308	4.2704	2.8429	2.7516
C2	1.5209		1.5269	2.5564	1.2202	2.1582	2.1580	2.1856	3.5083	2.8411	2.8068	2.1357	2.1495
C3	2.5887	1.5269		1.5250	2.4064	3.5091	2.9507	2.7840	2.1781	2.1780	2.1755	1.1072	1.1063
C4	3.9388	2.5564	1.5250		2.8131	4.7123	4.2853	4.2580	1.1003	1.0999	1.0992	2.1820	2.1886
O5	2.3994	1.2202	2.4064	2.8131		2.5488	3.0326	3.2022	3.8989	2.8500	2.7231	3.0725	3.1545
H6	1.0972	2.1582	3.5091	4.7123	2.5488		1.7869	1.8016	5.6280	4.9285	4.8671	3.7539	3.7979
H7	1.1036	2.1580	2.9507	4.2853	3.0326	1.7869		1.7688	5.0283	4.3968	4.8343	3.3838	2.6988
H8	1.1018	2.1856	2.7840	4.2580	3.2022	1.8016	1.7688		4.9105	4.7749	4.5778	2.6083	2.9140
H9	4.7581	3.5083	2.1781	1.1003	3.8989	5.6280	5.0283	4.9105		1.7822	1.7840	2.5169	2.5383
H10	4.2308	2.8411	2.1780	1.0999	2.8500	4.9285	4.3968	4.7749	1.7822		1.7667	3.1004	2.5540
H11	4.2704	2.8068	2.1755	1.0992	2.7231	4.8671	4.8343	4.5778	1.7840	1.7667		2.5578	3.1031
H12	2.8429	2.1357	1.1072	2.1820	3.0725	3.7539	3.3838	2.6083	2.5169	3.1004	2.5578		1.7484
H13	2.7516	2.1495	1.1063	2.1886	3.1545	3.7979	2.6988	2.9140	2.5383	2.5540	3.1031	1.7484

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	116.287	C1	C2	O5	121.792
C2	C1	H6	109.987	C2	C1	H7	109.597
C2	C1	H8	111.902	C2	C3	C4	113.781
C2	C3	H12	107.267	C2	C3	H13	108.368
C3	C2	O5	121.919	C3	C4	H9	111.097
C3	C4	H10	111.111	C3	C4	H11	110.957
C4	C3	H12	110.988	C4	C3	H13	111.569
H6	C1	H7	108.567	H6	C1	H8	110.026
H7	C1	H8	106.657	H9	C4	H10	108.199
H9	C4	H11	108.407	H10	C4	H11	106.914
H12	C3	H13	104.347

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.714
2	C	0.296
3	C	-0.516
4	C	-0.637
5	O	-0.266
6	H	0.241
7	H	0.239
8	H	0.228
9	H	0.213
10	H	0.225
11	H	0.229
12	H	0.234
13	H	0.228

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

	x	y	z	Total
	0.221	-2.627	0.037	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.601	-1.008	0.178
y	-1.008	-35.140	0.030
z	0.178	0.030	-30.860

Traceless
	x	y	z
x	2.399	-1.008	0.178
y	-1.008	-4.410	0.030
z	0.178	0.030	2.011

Polar
3z²-r²	4.021
x²-y²	4.539
xy	-1.008
xz	0.178
yz	0.030

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

	x	y	z
x	8.482	-0.204	0.046
y	-0.204	7.624	0.002
z	0.046	0.002	5.859

<r²> (average value of r²) Å²

<r²>	138.285
(<r²>)^1/2	11.759

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

using model chemistry: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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