CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-231.112600
Energy at 298.15K	-231.120860
Nuclear repulsion energy	175.429645

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3050	7.72
2	A	3153	3030	17.48
3	A	3149	3026	15.52
4	A	3120	2999	6.56
5	A	3078	2958	4.28
6	A	3075	2955	16.58
7	A	3058	2940	5.67
8	A	3045	2927	10.48
9	A	1759	1691	72.97
10	A	1557	1497	10.31
11	A	1557	1496	10.19
12	A	1538	1478	16.48
13	A	1514	1456	23.84
14	A	1498	1439	11.28
15	A	1464	1407	16.27
16	A	1424	1369	43.46
17	A	1376	1322	27.75
18	A	1324	1272	0.01
19	A	1197	1151	84.81
20	A	1160	1115	0.41
21	A	1125	1082	5.73
22	A	1019	980	3.29
23	A	996	958	8.56
24	A	953	916	11.92
25	A	781	750	4.77
26	A	760	731	2.81
27	A	587	565	4.84
28	A	494	475	0.83
29	A	408	393	5.40
30	A	257	247	6.14
31	A	184	177	0.11
32	A	108	104	0.08
33	A	39	37	0.24

Unscaled Zero Point Vibrational Energy (zpe) 24964.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23995.6 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 B3PW91/3-21G

A	B	C
0.30972	0.12123	0.09159

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.497	0.000
C2	-0.523	0.174	0.000
C3	0.665	-0.780	-0.000
C4	2.000	-0.030	0.000
O5	-0.379	1.399	-0.000
H6	-2.670	0.264	-0.002
H7	-1.992	-1.138	-0.885
H8	-1.994	-1.136	0.886
H9	2.842	-0.731	-0.001
H10	2.074	0.614	-0.882
H11	2.075	0.612	0.883
H12	0.580	-1.435	0.880
H13	0.580	-1.434	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5200	2.5677	3.9150	2.4223	1.0924	1.0977	1.0977	4.7342	4.2068	4.2075	2.7817	2.7816
C2	1.5200		1.5235	2.5313	1.2334	2.1495	2.1595	2.1596	3.4839	2.7773	2.7781	2.1397	2.1394
C3	2.5677	1.5235		1.5312	2.4161	3.4952	2.8238	2.8254	2.1769	2.1689	2.1690	1.1005	1.1005
C4	3.9150	2.5313	1.5312		2.7754	4.6799	4.2369	4.2381	1.0950	1.0946	1.0946	2.1833	2.1831
O5	2.4223	1.2334	2.4161	2.7754		2.5569	3.1338	3.1331	3.8612	2.7221	2.7237	3.1185	3.1179
H6	1.0924	2.1495	3.4952	4.6799	2.5569		1.7903	1.7905	5.6011	4.8377	4.8393	3.7720	3.7709
H7	1.0977	2.1595	2.8238	4.2369	3.1338	1.7903		1.7713	4.9309	4.4274	4.7675	3.1335	2.5890
H8	1.0977	2.1596	2.8254	4.2381	3.1331	1.7905	1.7713		4.9328	4.7679	4.4281	2.5910	3.1360
H9	4.7342	3.4839	2.1769	1.0950	3.8612	5.6011	4.9309	4.9328		1.7818	1.7817	2.5274	2.5269
H10	4.2068	2.7773	2.1689	1.0946	2.7221	4.8377	4.4274	4.7679	1.7818		1.7651	3.0879	2.5352
H11	4.2075	2.7781	2.1690	1.0946	2.7237	4.8393	4.7675	4.4281	1.7817	1.7651		2.5352	3.0879
H12	2.7817	2.1397	1.1005	2.1833	3.1185	3.7720	3.1335	2.5910	2.5274	3.0879	2.5352		1.7608
H13	2.7816	2.1394	1.1005	2.1831	3.1179	3.7709	2.5890	3.1360	2.5269	2.5352	3.0879	1.7608

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	115.055	C1	C2	O5	122.881
C2	C1	H6	109.644	C2	C1	H7	110.125
C2	C1	H8	110.134	C2	C3	C4	111.922
C2	C3	H12	108.180	C2	C3	H13	108.157
C3	C2	O5	122.064	C3	C4	H9	110.878
C3	C4	H10	110.275	C3	C4	H11	110.281
C4	C3	H12	111.057	C4	C3	H13	111.042
H6	C1	H7	109.662	H6	C1	H8	109.677
H7	C1	H8	107.571	H9	C4	H10	108.931
H9	C4	H11	108.923	H10	C4	H11	107.470
H12	C3	H13	106.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.699
2	C	0.429
3	C	-0.534
4	C	-0.605
5	O	-0.441
6	H	0.247
7	H	0.235
8	H	0.235
9	H	0.205
10	H	0.227
11	H	0.227
12	H	0.236
13	H	0.236

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

	x	y	z	Total
	-0.316	-2.632	0.000	2.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.751	1.085	-0.001
y	1.085	-34.582	-0.001
z	-0.001	-0.001	-30.452

Traceless
	x	y	z
x	2.767	1.085	-0.001
y	1.085	-4.481	-0.001
z	-0.001	-0.001	1.714

Polar
3z²-r²	3.428
x²-y²	4.832
xy	1.085
xz	-0.001
yz	-0.001

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

	x	y	z
x	6.820	0.151	0.000
y	0.151	6.522	0.000
z	0.000	0.000	4.934

<r²> (average value of r²) Å²

<r²>	136.677
(<r²>)^1/2	11.691

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

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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