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

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-232.435414
Energy at 298.15K	-232.443654
Nuclear repulsion energy	176.233380

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	3040	13.02
2	A	3135	3018	25.34
3	A	3126	3009	26.87
4	A	3106	2990	13.74
5	A	3055	2942	24.16
6	A	3051	2937	13.52
7	A	3042	2929	7.74
8	A	3023	2910	18.75
9	A	1817	1749	152.51
10	A	1513	1456	10.91
11	A	1506	1450	10.35
12	A	1489	1433	12.35
13	A	1478	1423	22.34
14	A	1462	1408	7.87
15	A	1424	1371	8.22
16	A	1397	1345	63.81
17	A	1377	1326	11.02
18	A	1292	1244	0.00
19	A	1192	1148	70.40
20	A	1134	1091	0.61
21	A	1114	1072	1.30
22	A	1011	974	4.79
23	A	958	922	4.14
24	A	946	910	10.95
25	A	770	741	3.49
26	A	753	725	3.20
27	A	594	572	7.86
28	A	476	458	0.23
29	A	399	385	3.97
30	A	247	237	5.16
31	A	199	192	0.16
32	A	106	102	0.10
33	A	55	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 24701.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 23780.3 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
0.31925	0.12004	0.09176

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	1.880	-0.504	0.033
C2	0.526	0.170	-0.020
C3	-0.682	-0.750	-0.058
C4	-2.011	-0.022	0.048
O5	0.415	1.374	-0.022
H6	2.667	0.226	-0.154
H7	2.035	-0.938	1.028
H8	1.953	-1.325	-0.686
H9	-2.847	-0.725	-0.011
H10	-2.089	0.522	0.992
H11	-2.122	0.710	-0.754
H12	-0.623	-1.326	-0.992
H13	-0.570	-1.500	0.737

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5137	2.5757	3.9212	2.3824	1.0898	1.0959	1.0941	4.7325	4.2100	4.2557	2.8278	2.7369
C2	1.5137		1.5189	2.5454	1.2085	2.1464	2.1454	2.1716	3.4896	2.8256	2.8003	2.1226	2.1359
C3	2.5757	1.5189		1.5190	2.3901	3.4900	2.9320	2.7693	2.1656	2.1676	2.1655	1.0992	1.0983
C4	3.9212	2.5454	1.5190		2.7997	4.6896	4.2628	4.2369	1.0932	1.0924	1.0917	2.1696	2.1758
O5	2.3824	1.2085	2.3901	2.7997		2.5315	3.0119	3.1763	3.8782	2.8320	2.7220	3.0506	3.1306
H6	1.0898	2.1464	3.4900	4.6896	2.5315		1.7754	1.7885	5.5975	4.9012	4.8508	3.7338	3.7755
H7	1.0959	2.1454	2.9320	4.2628	3.0119	1.7754		1.7587	4.9957	4.3749	4.8137	3.3612	2.6809
H8	1.0941	2.1716	2.7693	4.2369	3.1763	1.7885	1.7587		4.8843	4.7500	4.5553	2.5947	2.9020
H9	4.7325	3.4896	2.1656	1.0932	3.8782	5.5975	4.9957	4.8843		1.7701	1.7713	2.5038	2.5185
H10	4.2100	2.8256	2.1676	1.0924	2.8320	4.9012	4.3749	4.7500	1.7701		1.7563	3.0820	2.5412
H11	4.2557	2.8003	2.1655	1.0917	2.7220	4.8508	4.8137	4.5553	1.7713	1.7563		2.5394	3.0845
H12	2.8278	2.1226	1.0992	2.1696	3.0506	3.7338	3.3612	2.5947	2.5038	3.0820	2.5394		1.7385
H13	2.7369	2.1359	1.0983	2.1758	3.1306	3.7755	2.6809	2.9020	2.5185	2.5412	3.0845	1.7385

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	116.277	C1	C2	O5	121.727
C2	C1	H6	109.989	C2	C1	H7	109.558
C2	C1	H8	111.752	C2	C3	C4	113.832
C2	C3	H12	107.248	C2	C3	H13	108.319
C3	C2	O5	121.994	C3	C4	H9	110.948
C3	C4	H10	111.155	C3	C4	H11	111.031
C4	C3	H12	110.908	C4	C3	H13	111.449
H6	C1	H7	108.640	H6	C1	H8	109.961
H7	C1	H8	106.845	H9	C4	H10	108.173
H9	C4	H11	108.334	H10	C4	H11	107.050
H12	C3	H13	104.584

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.732
2	C	0.329
3	C	-0.535
4	C	-0.648
5	O	-0.305
6	H	0.251
7	H	0.245
8	H	0.234
9	H	0.219
10	H	0.231
11	H	0.235
12	H	0.240
13	H	0.234

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

	x	y	z	Total
	0.225	-2.751	0.033	2.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.179	-1.056	0.163
y	-1.056	-35.014	0.030
z	0.163	0.030	-30.501

Traceless
	x	y	z
x	2.578	-1.056	0.163
y	-1.056	-4.674	0.030
z	0.163	0.030	2.095

Polar
3z²-r²	4.191
x²-y²	4.835
xy	-1.056
xz	0.163
yz	0.030

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

	x	y	z
x	7.953	-0.198	0.036
y	-0.198	7.316	0.008
z	0.036	0.008	5.666

<r²> (average value of r²) Å²

<r²>	136.825
(<r²>)^1/2	11.697

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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)