CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+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 mPW1PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31+G**

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-232.427853
Energy at 298.15K	-232.436097
Nuclear repulsion energy	176.221985

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3042	7.31
2	A	3172	3019	18.17
3	A	3163	3011	19.87
4	A	3144	2992	8.06
5	A	3088	2939	8.40
6	A	3082	2934	24.21
7	A	3070	2923	6.67
8	A	3051	2904	16.98
9	A	1829	1740	172.57
10	A	1507	1434	10.86
11	A	1500	1427	10.15
12	A	1486	1414	12.59
13	A	1472	1401	22.77
14	A	1459	1388	4.71
15	A	1424	1356	8.63
16	A	1403	1335	67.10
17	A	1379	1313	9.08
18	A	1286	1224	0.05
19	A	1200	1142	65.07
20	A	1133	1078	0.39
21	A	1118	1064	0.99
22	A	1016	967	4.88
23	A	960	913	3.96
24	A	948	903	8.03
25	A	780	742	3.22
26	A	754	718	3.04
27	A	595	566	7.81
28	A	477	454	0.27
29	A	403	384	3.65
30	A	246	234	5.58
31	A	201	192	0.17
32	A	102	97	0.16
33	A	55	52	0.13

Unscaled Zero Point Vibrational Energy (zpe) 24848.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 23651.0 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 mPW1PW91/6-31+G**

A	B	C
0.31901	0.12013	0.09179

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	-0.505	0.032
C2	0.526	0.166	-0.019
C3	-0.682	-0.749	-0.056
C4	-2.012	-0.021	0.046
O5	0.416	1.375	-0.021
H6	2.665	0.227	-0.152
H7	2.028	-0.944	1.025
H8	1.947	-1.321	-0.692
H9	-2.843	-0.729	-0.004
H10	-2.085	0.531	0.986
H11	-2.123	0.703	-0.763
H12	-0.619	-1.325	-0.989
H13	-0.568	-1.493	0.743

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5112	2.5745	3.9209	2.3827	1.0896	1.0953	1.0936	4.7277	4.2063	4.2556	2.8213	2.7333
C2	1.5112		1.5158	2.5454	1.2144	2.1440	2.1395	2.1642	3.4858	2.8211	2.8036	2.1158	2.1283
C3	2.5745	1.5158		1.5191	2.3917	3.4879	2.9242	2.7648	2.1616	2.1656	2.1642	1.0986	1.0978
C4	3.9209	2.5454	1.5191		2.8019	4.6875	4.2577	4.2316	1.0926	1.0921	1.0916	2.1706	2.1760
O5	2.3827	1.2144	2.3917	2.8019		2.5282	3.0116	3.1724	3.8794	2.8254	2.7299	3.0502	3.1273
H6	1.0896	2.1440	3.4879	4.6875	2.5282		1.7780	1.7903	5.5923	4.8934	4.8505	3.7281	3.7700
H7	1.0953	2.1395	2.9242	4.2577	3.0116	1.7780		1.7596	4.9830	4.3692	4.8105	3.3481	2.6685
H8	1.0936	2.1642	2.7648	4.2316	3.1724	1.7903	1.7596		4.8755	4.7433	4.5463	2.5835	2.9008
H9	4.7277	3.4858	2.1616	1.0926	3.8794	5.5923	4.9830	4.8755		1.7717	1.7731	2.5046	2.5133
H10	4.2063	2.8211	2.1656	1.0921	2.8254	4.8934	4.3692	4.7433	1.7717		1.7577	3.0810	2.5403
H11	4.2556	2.8036	2.1642	1.0916	2.7299	4.8505	4.8105	4.5463	1.7731	1.7577		2.5351	3.0834
H12	2.8213	2.1158	1.0986	2.1706	3.0502	3.7281	3.3481	2.5835	2.5046	3.0810	2.5351		1.7409
H13	2.7333	2.1283	1.0978	2.1760	3.1273	3.7700	2.6685	2.9008	2.5133	2.5403	3.0834	1.7409

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	116.534	C1	C2	O5	121.525
C2	C1	H6	109.996	C2	C1	H7	109.299
C2	C1	H8	111.362	C2	C3	C4	114.007
C2	C3	H12	106.972	C2	C3	H13	107.969
C3	C2	O5	121.940	C3	C4	H9	110.661
C3	C4	H10	111.006	C3	C4	H11	110.928
C4	C3	H12	111.016	C4	C3	H13	111.496
H6	C1	H7	108.934	H6	C1	H8	110.176
H7	C1	H8	106.996	H9	C4	H10	108.380
H9	C4	H11	108.538	H10	C4	H11	107.208
H12	C3	H13	104.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.570
2	C	0.301
3	C	-0.185
4	C	-0.627
5	O	-0.396
6	H	0.204
7	H	0.192
8	H	0.178
9	H	0.164
10	H	0.183
11	H	0.188
12	H	0.187
13	H	0.181

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

	x	y	z	Total
	0.191	-3.028	0.032	3.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.966	-1.265	0.147
y	-1.265	-35.596	0.029
z	0.147	0.029	-30.661

Traceless
	x	y	z
x	3.163	-1.265	0.147
y	-1.265	-5.283	0.029
z	0.147	0.029	2.120

Polar
3z²-r²	4.240
x²-y²	5.631
xy	-1.265
xz	0.147
yz	0.029

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

	x	y	z
x	8.265	-0.180	0.047
y	-0.180	7.925	0.003
z	0.047	0.003	5.966

<r²> (average value of r²) Å²

<r²>	136.844
(<r²>)^1/2	11.698

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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