CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at B3PW91/cc-pVTZ

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-232.468624
Energy at 298.15K	-232.476778
Nuclear repulsion energy	176.530589

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3033	9.33
2	A	3128	3008	20.43
3	A	3123	3003	19.88
4	A	3103	2983	8.22
5	A	3052	2934	21.28
6	A	3048	2931	7.52
7	A	3040	2923	6.90
8	A	3021	2905	16.71
9	A	1805	1736	151.21
10	A	1493	1436	8.78
11	A	1485	1428	8.25
12	A	1469	1413	9.49
13	A	1458	1402	22.85
14	A	1443	1387	3.67
15	A	1410	1356	6.48
16	A	1384	1330	57.72
17	A	1365	1312	11.13
18	A	1280	1231	0.00
19	A	1189	1144	68.14
20	A	1127	1084	0.30
21	A	1108	1065	1.02
22	A	1006	967	4.09
23	A	947	910	3.93
24	A	938	902	10.99
25	A	767	738	3.80
26	A	749	720	2.98
27	A	591	568	8.27
28	A	473	455	0.03
29	A	399	384	3.94
30	A	245	235	5.30
31	A	195	188	0.17
32	A	97	94	0.08
33	A	20	19	0.08

Unscaled Zero Point Vibrational Energy (zpe) 24556.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 23613.7 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/cc-pVTZ

A	B	C
0.32078	0.12042	0.09199

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	-0.502	0.012
C2	0.525	0.169	-0.007
C3	-0.680	-0.749	-0.021
C4	-2.010	-0.022	0.018
O5	0.414	1.372	-0.008
H6	2.665	0.246	-0.060
H7	2.000	-1.068	0.939
H8	1.969	-1.217	-0.809
H9	-2.840	-0.730	-0.002
H10	-2.098	0.584	0.919
H11	-2.112	0.652	-0.833
H12	-0.599	-1.379	-0.915
H13	-0.580	-1.444	0.820

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5104	2.5707	3.9186	2.3785	1.0876	1.0933	1.0925	4.7238	4.2207	4.2387	2.7872	2.7541
C2	1.5104		1.5152	2.5431	1.2084	2.1416	2.1450	2.1555	3.4831	2.8129	2.8053	2.1179	2.1233
C3	2.5707	1.5152		1.5169	2.3867	3.4901	2.8651	2.8025	2.1599	2.1621	2.1613	1.0964	1.0961
C4	3.9186	2.5431	1.5169		2.7965	4.6838	4.2463	4.2362	1.0909	1.0901	1.0899	2.1692	2.1714
O5	2.3785	1.2084	2.3867	2.7965		2.5176	3.0608	3.1244	3.8737	2.7909	2.7528	3.0690	3.0994
H6	1.0876	2.1416	3.4901	4.6838	2.5176		1.7796	1.7848	5.5909	4.8742	4.8558	3.7453	3.7631
H7	1.0933	2.1450	2.8651	4.2463	3.0608	1.7796		1.7548	4.9424	4.4188	4.7967	3.2083	2.6102
H8	1.0925	2.1555	2.8025	4.2362	3.1244	1.7848	1.7548		4.8998	4.7717	4.4880	2.5751	3.0330
H9	4.7238	3.4831	2.1599	1.0909	3.8737	5.5909	4.9424	4.8998		1.7688	1.7693	2.5050	2.5087
H10	4.2207	2.8129	2.1621	1.0901	2.7909	4.8742	4.4188	4.7717	1.7688		1.7541	3.0771	2.5360
H11	4.2387	2.8053	2.1613	1.0899	2.7528	4.8558	4.7967	4.4880	1.7693	1.7541		2.5337	3.0779
H12	2.7872	2.1179	1.0964	2.1692	3.0690	3.7453	3.2083	2.5751	2.5050	3.0771	2.5337		1.7363
H13	2.7541	2.1233	1.0961	2.1714	3.0994	3.7631	2.6102	3.0330	2.5087	2.5360	3.0779	1.7363

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	116.347	C1	C2	O5	121.656
C2	C1	H6	109.981	C2	C1	H7	109.912
C2	C1	H8	110.794	C2	C3	C4	114.011
C2	C3	H12	107.293	C2	C3	H13	107.725
C3	C2	O5	121.997	C3	C4	H9	110.781
C3	C4	H10	110.997	C3	C4	H11	110.951
C4	C3	H12	111.185	C4	C3	H13	111.380
H6	C1	H7	109.376	H6	C1	H8	109.910
H7	C1	H8	106.808	H9	C4	H10	108.389
H9	C4	H11	108.446	H10	C4	H11	107.149
H12	C3	H13	104.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	0.198
3	C	-0.172
4	C	-0.275
5	O	-0.266
6	H	0.111
7	H	0.096
8	H	0.093
9	H	0.089
10	H	0.100
11	H	0.101
12	H	0.097
13	H	0.094

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

	x	y	z	Total
	0.197	-2.798	0.013	2.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.944	-1.137	0.058
y	-1.137	-34.971	0.013
z	0.058	0.013	-30.459

Traceless
	x	y	z
x	2.771	-1.137	0.058
y	-1.137	-4.769	0.013
z	0.058	0.013	1.999

Polar
3z²-r²	3.997
x²-y²	5.027
xy	-1.137
xz	0.058
yz	0.013

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

	x	y	z
x	8.688	-0.211	0.012
y	-0.211	7.827	-0.009
z	0.012	-0.009	6.111

<r²> (average value of r²) Å²

<r²>	136.361
(<r²>)^1/2	11.677

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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