CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*

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

Geometric Data calculated at mPW1PW91/6-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-232.409059
Energy at 298.15K	-232.417264
Nuclear repulsion energy	176.278386

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3037	8.52
2	A	3179	3015	19.57
3	A	3172	3008	20.40
4	A	3147	2984	9.37
5	A	3094	2934	20.93
6	A	3091	2931	9.36
7	A	3078	2919	6.75
8	A	3057	2899	15.88
9	A	1852	1757	136.34
10	A	1532	1453	9.67
11	A	1527	1448	7.66
12	A	1509	1431	11.80
13	A	1499	1421	20.16
14	A	1485	1408	2.53
15	A	1446	1371	6.53
16	A	1421	1348	58.17
17	A	1397	1325	10.72
18	A	1303	1235	0.01
19	A	1212	1149	70.15
20	A	1147	1088	0.49
21	A	1128	1070	1.33
22	A	1023	970	4.72
23	A	964	914	5.11
24	A	959	909	6.76
25	A	782	741	2.60
26	A	765	725	3.70
27	A	596	565	8.74
28	A	477	452	0.00
29	A	404	383	4.17
30	A	249	237	5.25
31	A	204	194	0.17
32	A	107	101	0.00
33	A	28	26	0.14

Unscaled Zero Point Vibrational Energy (zpe) 25016.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 23723.1 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 mPW1PW91/6-31G*

A	B	C
0.31987	0.12038	0.09190

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	-0.495	0.001
C2	0.524	0.167	-0.000
C3	-0.679	-0.759	-0.001
C4	-2.007	-0.021	0.001
O5	0.403	1.373	-0.000
H6	2.666	0.266	-0.002
H7	2.001	-1.135	0.882
H8	2.000	-1.140	-0.877
H9	-2.843	-0.726	0.000
H10	-2.095	0.620	0.881
H11	-2.096	0.622	-0.878
H12	-0.594	-1.421	-0.873
H13	-0.593	-1.424	0.869

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5131	2.5777	3.9210	2.3843	1.0902	1.0954	1.0953	4.7336	4.2260	4.2272	2.7871	2.7857
C2	1.5131		1.5177	2.5381	1.2122	2.1439	2.1569	2.1572	3.4832	2.8004	2.8005	2.1292	2.1295
C3	2.5777	1.5177		1.5192	2.3901	3.4983	2.8466	2.8444	2.1640	2.1642	2.1641	1.0987	1.0987
C4	3.9210	2.5381	1.5192		2.7837	4.6816	4.2521	4.2520	1.0932	1.0924	1.0924	2.1729	2.1731
O5	2.3843	1.2122	2.3901	2.7837		2.5189	3.1014	3.1035	3.8648	2.7534	2.7525	3.0921	3.0937
H6	1.0902	2.1439	3.4983	4.6816	2.5189		1.7849	1.7851	5.5972	4.8547	4.8547	3.7727	3.7732
H7	1.0954	2.1569	2.8466	4.2521	3.1014	1.7849		1.7594	4.9402	4.4559	4.7925	3.1459	2.6102
H8	1.0953	2.1572	2.8444	4.2520	3.1035	1.7851	1.7594		4.9392	4.7914	4.4590	2.6093	3.1392
H9	4.7336	3.4832	2.1640	1.0932	3.8648	5.5972	4.9402	4.9392		1.7736	1.7737	2.5108	2.5106
H10	4.2260	2.8004	2.1642	1.0924	2.7534	4.8547	4.4559	4.7914	1.7736		1.7585	3.0818	2.5369
H11	4.2272	2.8005	2.1641	1.0924	2.7525	4.8547	4.7925	4.4590	1.7737	1.7585		2.5363	3.0818
H12	2.7871	2.1292	1.0987	2.1729	3.0921	3.7727	3.1459	2.6093	2.5108	3.0818	2.5363		1.7419
H13	2.7857	2.1295	1.0987	2.1731	3.0937	3.7732	2.6102	3.1392	2.5106	2.5369	3.0818	1.7419

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	116.529	C1	C2	O5	121.664
C2	C1	H6	109.808	C2	C1	H7	110.532
C2	C1	H8	110.559	C2	C3	C4	113.392
C2	C3	H12	107.858	C2	C3	H13	107.884
C3	C2	O5	121.807	C3	C4	H9	110.809
C3	C4	H10	110.870	C3	C4	H11	110.868
C4	C3	H12	111.191	C4	C3	H13	111.204
H6	C1	H7	109.505	H6	C1	H8	109.521
H7	C1	H8	106.863	H9	C4	H10	108.485
H9	C4	H11	108.488	H10	C4	H11	107.199
H12	C3	H13	104.880

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.608
2	C	0.461
3	C	-0.418
4	C	-0.512
5	O	-0.439
6	H	0.209
7	H	0.193
8	H	0.193
9	H	0.168
10	H	0.189
11	H	0.189
12	H	0.188
13	H	0.188

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

	x	y	z	Total
	0.243	-2.730	0.001	2.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.563	-1.112	0.002
y	-1.112	-34.401	0.001
z	0.002	0.001	-30.091

Traceless
	x	y	z
x	2.683	-1.112	0.002
y	-1.112	-4.574	0.001
z	0.002	0.001	1.891

Polar
3z²-r²	3.782
x²-y²	4.838
xy	-1.112
xz	0.002
yz	0.001

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

	x	y	z
x	7.284	-0.143	0.000
y	-0.143	6.927	-0.000
z	0.000	-0.000	5.299

<r²> (average value of r²) Å²

<r²>	136.245
(<r²>)^1/2	11.672

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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