CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-231.135940
Energy at 298.15K	-231.144243
Nuclear repulsion energy	175.821952

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3047	7.03
2	A	3171	3027	16.22
3	A	3168	3024	15.34
4	A	3139	2997	5.77
5	A	3098	2957	3.98
6	A	3092	2952	15.91
7	A	3076	2936	5.27
8	A	3064	2924	9.68
9	A	1778	1697	74.47
10	A	1564	1493	10.66
11	A	1564	1493	10.63
12	A	1545	1475	16.93
13	A	1522	1453	24.15
14	A	1505	1437	11.50
15	A	1472	1405	17.29
16	A	1434	1368	44.90
17	A	1386	1323	29.46
18	A	1331	1271	0.02
19	A	1208	1153	83.32
20	A	1168	1115	0.45
21	A	1133	1082	5.79
22	A	1027	980	3.76
23	A	1002	957	8.73
24	A	963	919	10.25
25	A	785	750	4.89
26	A	769	734	2.57
27	A	592	565	5.29
28	A	497	475	0.76
29	A	411	392	5.64
30	A	260	248	6.22
31	A	186	177	0.11
32	A	111	106	0.07
33	A	43	41	0.25

Unscaled Zero Point Vibrational Energy (zpe) 25127.6 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 23986.8 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 mPW1PW91/3-21G

A	B	C
0.31123	0.12185	0.09207

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	-0.493	0.001
C2	0.521	0.172	-0.000
C3	-0.663	-0.781	-0.001
C4	-1.994	-0.030	0.001
O5	0.374	1.394	-0.000
H6	2.664	0.269	0.001
H7	1.990	-1.131	0.885
H8	1.992	-1.132	-0.883
H9	-2.836	-0.728	-0.001
H10	-2.066	0.611	0.883
H11	-2.066	0.615	-0.879
H12	-0.578	-1.433	-0.881
H13	-0.577	-1.436	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5164	2.5626	3.9055	2.4170	1.0909	1.0961	1.0961	4.7255	4.1948	4.1953	2.7785	2.7767
C2	1.5164		1.5199	2.5235	1.2310	2.1449	2.1548	2.1550	3.4757	2.7687	2.7677	2.1356	2.1356
C3	2.5626	1.5199		1.5286	2.4098	3.4884	2.8193	2.8195	2.1739	2.1651	2.1650	1.0989	1.0989
C4	3.9055	2.5235	1.5286		2.7639	4.6678	4.2277	4.2293	1.0934	1.0930	1.0930	2.1802	2.1802
O5	2.4170	1.2310	2.4098	2.7639		2.5513	3.1267	3.1272	3.8483	2.7108	2.7081	3.1108	3.1118
H6	1.0909	2.1449	3.4884	4.6678	2.5513		1.7879	1.7881	5.5895	4.8233	4.8234	3.7663	3.7649
H7	1.0961	2.1548	2.8193	4.2277	3.1267	1.7879		1.7689	4.9237	4.4145	4.7556	3.1320	2.5851
H8	1.0961	2.1550	2.8195	4.2293	3.1272	1.7881	1.7689		4.9247	4.7565	4.4179	2.5874	3.1290
H9	4.7255	3.4757	2.1739	1.0934	3.8483	5.5895	4.9237	4.9247		1.7796	1.7795	2.5244	2.5251
H10	4.1948	2.7687	2.1651	1.0930	2.7108	4.8233	4.4145	4.7565	1.7796		1.7623	3.0832	2.5308
H11	4.1953	2.7677	2.1650	1.0930	2.7081	4.8234	4.7556	4.4179	1.7795	1.7623		2.5314	3.0831
H12	2.7785	2.1356	1.0989	2.1802	3.1108	3.7663	3.1320	2.5874	2.5244	3.0832	2.5314		1.7588
H13	2.7767	2.1356	1.0989	2.1802	3.1118	3.7649	2.5851	3.1290	2.5251	2.5308	3.0831	1.7588

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	115.129	C1	C2	O5	122.889
C2	C1	H6	109.629	C2	C1	H7	110.098
C2	C1	H8	110.119	C2	C3	C4	111.744
C2	C3	H12	108.196	C2	C3	H13	108.198
C3	C2	O5	121.982	C3	C4	H9	110.923
C3	C4	H10	110.240	C3	C4	H11	110.234
C4	C3	H12	111.089	C4	C3	H13	111.090
H6	C1	H7	109.675	H6	C1	H8	109.697
H7	C1	H8	107.595	H9	C4	H10	108.965
H9	C4	H11	108.957	H10	C4	H11	107.439
H12	C3	H13	106.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.708
2	C	0.435
3	C	-0.545
4	C	-0.613
5	O	-0.448
6	H	0.251
7	H	0.238
8	H	0.238
9	H	0.209
10	H	0.231
11	H	0.231
12	H	0.240
13	H	0.240

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

	x	y	z	Total
	0.331	-2.658	0.000	2.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.733	-1.080	0.002
y	-1.080	-34.619	0.002
z	0.002	0.002	-30.453

Traceless
	x	y	z
x	2.803	-1.080	0.002
y	-1.080	-4.526	0.002
z	0.002	0.002	1.723

Polar
3z²-r²	3.446
x²-y²	4.886
xy	-1.080
xz	0.002
yz	0.002

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

	x	y	z
x	6.741	-0.156	0.000
y	-0.156	6.486	0.002
z	0.000	0.002	4.899

<r²> (average value of r²) Å²

<r²>	136.097
(<r²>)^1/2	11.666

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

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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