CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-232.473409
Energy at 298.15K	-232.481661
Nuclear repulsion energy	176.619978

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3039	9.69
2	A	3151	3015	20.93
3	A	3144	3008	23.14
4	A	3126	2991	10.19
5	A	3071	2938	10.79
6	A	3069	2936	20.81
7	A	3058	2925	6.19
8	A	3039	2908	16.71
9	A	1834	1755	157.59
10	A	1503	1438	10.28
11	A	1494	1429	9.49
12	A	1479	1415	11.71
13	A	1467	1404	21.27
14	A	1452	1390	4.76
15	A	1417	1356	7.61
16	A	1395	1334	68.89
17	A	1371	1312	10.31
18	A	1285	1229	0.00
19	A	1196	1145	67.60
20	A	1132	1083	0.53
21	A	1115	1067	1.03
22	A	1014	970	5.06
23	A	955	914	4.43
24	A	945	904	9.03
25	A	776	743	3.44
26	A	753	721	3.05
27	A	598	572	8.74
28	A	477	456	0.19
29	A	401	384	4.13
30	A	248	237	5.30
31	A	193	185	0.16
32	A	106	101	0.09
33	A	54	51	0.14

Unscaled Zero Point Vibrational Energy (zpe) 24747.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23675.5 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 mPW1PW91/6-311G**

A	B	C
0.32090	0.12063	0.09222

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	-0.500	0.031
C2	0.524	0.168	-0.018
C3	-0.680	-0.751	-0.053
C4	-2.007	-0.022	0.043
O5	0.410	1.369	-0.020
H6	2.660	0.237	-0.143
H7	2.025	-0.949	1.017
H8	1.951	-1.307	-0.703
H9	-2.841	-0.722	-0.018
H10	-2.084	0.524	0.985
H11	-2.105	0.709	-0.760
H12	-0.615	-1.331	-0.982
H13	-0.567	-1.490	0.749

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5107	2.5718	3.9142	2.3776	1.0882	1.0942	1.0924	4.7253	4.2024	4.2375	2.8165	2.7342
C2	1.5107		1.5157	2.5388	1.2063	2.1399	2.1386	2.1629	3.4816	2.8174	2.7854	2.1158	2.1287
C3	2.5718	1.5157		1.5173	2.3844	3.4838	2.9157	2.7657	2.1622	2.1623	2.1598	1.0973	1.0965
C4	3.9142	2.5388	1.5173		2.7889	4.6771	4.2501	4.2269	1.0914	1.0910	1.0904	2.1689	2.1745
O5	2.3776	1.2063	2.3844	2.7889		2.5213	3.0102	3.1621	3.8658	2.8191	2.7037	3.0445	3.1184
H6	1.0882	2.1399	3.4838	4.6771	2.5213		1.7768	1.7889	5.5855	4.8845	4.8279	3.7266	3.7670
H7	1.0942	2.1386	2.9157	4.2501	3.0102	1.7768		1.7583	4.9808	4.3654	4.7927	3.3336	2.6613
H8	1.0924	2.1629	2.7657	4.2269	3.1621	1.7889	1.7583		4.8758	4.7410	4.5296	2.5807	2.9117
H9	4.7253	3.4816	2.1622	1.0914	3.8658	5.5855	4.9808	4.8758		1.7697	1.7716	2.5016	2.5208
H10	4.2024	2.8174	2.1623	1.0910	2.8191	4.8845	4.3654	4.7410	1.7697		1.7551	3.0774	2.5327
H11	4.2375	2.7854	2.1598	1.0904	2.7037	4.8279	4.7927	4.5296	1.7716	1.7551		2.5367	3.0793
H12	2.8165	2.1158	1.0973	2.1689	3.0445	3.7266	3.3336	2.5807	2.5016	3.0774	2.5367		1.7390
H13	2.7342	2.1287	1.0965	2.1745	3.1184	3.7670	2.6613	2.9117	2.5208	2.5327	3.0793	1.7390

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	116.378	C1	C2	O5	121.708
C2	C1	H6	109.785	C2	C1	H7	109.330
C2	C1	H8	111.364	C2	C3	C4	113.668
C2	C3	H12	107.055	C2	C3	H13	108.085
C3	C2	O5	121.912	C3	C4	H9	110.902
C3	C4	H10	110.940	C3	C4	H11	110.778
C4	C3	H12	111.091	C4	C3	H13	111.584
H6	C1	H7	109.007	H6	C1	H8	110.235
H7	C1	H8	107.051	H9	C4	H10	108.369
H9	C4	H11	108.581	H10	C4	H11	107.145
H12	C3	H13	104.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	C	0.198
3	C	-0.322
4	C	-0.319
5	O	-0.309
6	H	0.149
7	H	0.145
8	H	0.133
9	H	0.118
10	H	0.131
11	H	0.135
12	H	0.148
13	H	0.142

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

	x	y	z	Total
	0.229	-2.760	0.033	2.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.970	-1.093	0.150
y	-1.093	-34.930	0.032
z	0.150	0.032	-30.458

Traceless
	x	y	z
x	2.724	-1.093	0.150
y	-1.093	-4.716	0.032
z	0.150	0.032	1.993

Polar
3z²-r²	3.985
x²-y²	4.960
xy	-1.093
xz	0.150
yz	0.032

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

	x	y	z
x	8.012	-0.200	0.031
y	-0.200	7.348	0.003
z	0.031	0.003	5.716

<r²> (average value of r²) Å²

<r²>	136.152
(<r²>)^1/2	11.668

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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