CCCBDB calculation results Page

using model chemistry: BLYP/6-31+G**

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 BLYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31+G**

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-232.382896
Energy at 298.15K	-232.390967
Nuclear repulsion energy	173.874034

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3059	11.64
2	A	3051	3035	24.85
3	A	3042	3026	25.61
4	A	3018	3002	12.98
5	A	2978	2962	28.48
6	A	2962	2946	14.28
7	A	2960	2944	7.88
8	A	2936	2920	19.96
9	A	1699	1690	153.57
10	A	1468	1460	7.92
11	A	1460	1453	8.25
12	A	1447	1439	11.08
13	A	1433	1426	20.92
14	A	1417	1410	7.13
15	A	1380	1373	5.84
16	A	1347	1340	32.63
17	A	1324	1317	15.71
18	A	1246	1239	0.15
19	A	1143	1137	80.02
20	A	1094	1088	0.20
21	A	1070	1065	1.49
22	A	969	964	1.73
23	A	927	922	3.65
24	A	908	903	18.74
25	A	736	732	2.66
26	A	727	723	4.04
27	A	566	563	5.52
28	A	458	456	0.19
29	A	390	387	3.21
30	A	239	238	5.05
31	A	195	194	0.18
32	A	98	97	0.13
33	A	49	49	0.11

Unscaled Zero Point Vibrational Energy (zpe) 23905.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 23779.2 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 BLYP/6-31+G**

A	B	C
0.31084	0.11651	0.08906

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.904	-0.518	0.029
C2	0.535	0.168	-0.018
C3	-0.695	-0.753	-0.052
C4	-2.046	-0.021	0.043
O5	0.433	1.396	-0.019
H6	2.699	0.215	-0.161
H7	2.058	-0.961	1.030
H8	1.967	-1.343	-0.700
H9	-2.878	-0.741	-0.003
H10	-2.125	0.543	0.985
H11	-2.162	0.700	-0.780
H12	-0.631	-1.343	-0.988
H13	-0.584	-1.498	0.759

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5319	2.6109	3.9809	2.4147	1.0984	1.1048	1.1030	4.7873	4.2746	4.3217	2.8537	2.7720
C2	1.5319		1.5370	2.5884	1.2323	2.1693	2.1661	2.1910	3.5322	2.8675	2.8535	2.1414	2.1521
C3	2.6109	1.5370		1.5391	2.4272	3.5313	2.9657	2.8027	2.1835	2.1908	2.1898	1.1079	1.1072
C4	3.9809	2.5884	1.5391		2.8558	4.7551	4.3246	4.2899	1.1017	1.1010	1.1004	2.1932	2.1979
O5	2.4147	1.2323	2.4272	2.8558		2.5593	3.0495	3.2127	3.9409	2.8778	2.7928	3.0942	3.1649
H6	1.0984	2.1693	3.5313	4.7551	2.5593		1.7921	1.8045	5.6608	4.9693	4.9250	3.7691	3.8160
H7	1.1048	2.1661	2.9657	4.3246	3.0495	1.7921		1.7734	5.0480	4.4458	4.8839	3.3839	2.7101
H8	1.1030	2.1910	2.8027	4.2899	3.2127	1.8045	1.7734		4.9319	4.8106	4.6085	2.6145	2.9430
H9	4.7873	3.5322	2.1835	1.1017	3.9409	5.6608	5.0480	4.9319		1.7863	1.7872	2.5257	2.5327
H10	4.2746	2.8675	2.1908	1.1010	2.8778	4.9693	4.4458	4.8106	1.7863		1.7728	3.1112	2.5669
H11	4.3217	2.8535	2.1898	1.1004	2.7928	4.9250	4.8839	4.6085	1.7872	1.7728		2.5619	3.1133
H12	2.8537	2.1414	1.1079	2.1932	3.0942	3.7691	3.3839	2.6145	2.5257	3.1112	2.5619		1.7541
H13	2.7720	2.1521	1.1072	2.1979	3.1649	3.8160	2.7101	2.9430	2.5327	2.5669	3.1133	1.7541

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	116.585	C1	C2	O5	121.367
C2	C1	H6	110.030	C2	C1	H7	109.405
C2	C1	H8	111.473	C2	C3	C4	114.587
C2	C3	H12	107.001	C2	C3	H13	107.851
C3	C2	O5	122.046	C3	C4	H9	110.458
C3	C4	H10	111.068	C3	C4	H11	111.024
C4	C3	H12	110.848	C4	C3	H13	111.264
H6	C1	H7	108.858	H6	C1	H8	110.114
H7	C1	H8	106.876	H9	C4	H10	108.388
H9	C4	H11	108.505	H10	C4	H11	107.282
H12	C3	H13	104.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.542
2	C	0.344
3	C	-0.066
4	C	-0.615
5	O	-0.398
6	H	0.179
7	H	0.169
8	H	0.157
9	H	0.138
10	H	0.160
11	H	0.165
12	H	0.157
13	H	0.152

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

	x	y	z	Total
	0.137	-2.957	0.032	2.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.845	-1.276	0.144
y	-1.276	-36.397	0.017
z	0.144	0.017	-31.342

Traceless
	x	y	z
x	3.024	-1.276	0.144
y	-1.276	-5.304	0.017
z	0.144	0.017	2.279

Polar
3z²-r²	4.559
x²-y²	5.552
xy	-1.276
xz	0.144
yz	0.017

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

	x	y	z
x	9.158	-0.200	0.060
y	-0.200	8.526	-0.001
z	0.060	-0.001	6.311

<r²> (average value of r²) Å²

<r²>	140.786
(<r²>)^1/2	11.865

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

using model chemistry: BLYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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