CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-231.197031
Energy at 298.15K	-231.205297
Nuclear repulsion energy	175.122052

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3049	9.73
2	A	3139	3029	21.20
3	A	3135	3025	18.57
4	A	3105	2996	8.82
5	A	3070	2962	17.60
6	A	3064	2957	5.50
7	A	3053	2946	6.42
8	A	3038	2931	11.08
9	A	1748	1687	69.60
10	A	1564	1509	8.85
11	A	1563	1508	8.20
12	A	1545	1491	14.11
13	A	1523	1470	21.70
14	A	1509	1456	9.39
15	A	1470	1419	11.70
16	A	1431	1380	35.18
17	A	1377	1329	20.94
18	A	1327	1280	0.00
19	A	1192	1150	84.29
20	A	1165	1124	0.34
21	A	1124	1084	6.94
22	A	1009	974	1.33
23	A	1001	965	6.78
24	A	946	913	15.08
25	A	785	757	4.09
26	A	751	725	2.58
27	A	584	563	5.24
28	A	493	475	0.44
29	A	407	393	5.55
30	A	258	249	5.82
31	A	179	173	0.12
32	A	112	108	0.08
33	A	46	44	0.21

Unscaled Zero Point Vibrational Energy (zpe) 24934.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 24059.7 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 B3LYP/3-21G

A	B	C
0.30961	0.12044	0.09112

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	-0.496	0.000
C2	0.524	0.173	-0.000
C3	-0.668	-0.783	-0.000
C4	-2.007	-0.029	0.000
O5	0.379	1.398	-0.000
H6	2.674	0.268	-0.000
H7	2.003	-1.134	0.886
H8	2.003	-1.136	-0.884
H9	-2.848	-0.728	0.000
H10	-2.079	0.613	0.883
H11	-2.080	0.615	-0.881
H12	-0.584	-1.436	-0.881
H13	-0.584	-1.437	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	2.5785	3.9290	2.4258	1.0916	1.0969	1.0969	4.7479	4.2189	4.2194	2.7935	2.7927
C2	1.5247		1.5285	2.5393	1.2337	2.1517	2.1632	2.1633	3.4908	2.7843	2.7843	2.1436	2.1435
C3	2.5785	1.5285		1.5364	2.4196	3.5035	2.8359	2.8353	2.1804	2.1727	2.1727	1.0994	1.0994
C4	3.9290	2.5393	1.5364		2.7802	4.6902	4.2522	4.2525	1.0941	1.0937	1.0937	2.1865	2.1865
O5	2.4258	1.2337	2.4196	2.7802		2.5581	3.1359	3.1367	3.8649	2.7276	2.7270	3.1207	3.1210
H6	1.0916	2.1517	3.5035	4.6902	2.5581		1.7893	1.7895	5.6111	4.8469	4.8470	3.7810	3.7808
H7	1.0969	2.1632	2.8359	4.2522	3.1359	1.7893		1.7701	4.9474	4.4402	4.7797	3.1470	2.6041
H8	1.0969	2.1633	2.8353	4.2525	3.1367	1.7895	1.7701		4.9473	4.7795	4.4418	2.6044	3.1448
H9	4.7479	3.4908	2.1804	1.0941	3.8649	5.6111	4.9474	4.9473		1.7807	1.7806	2.5298	2.5299
H10	4.2189	2.7843	2.1727	1.0937	2.7276	4.8469	4.4402	4.7795	1.7807		1.7639	3.0896	2.5380
H11	4.2194	2.7843	2.1727	1.0937	2.7270	4.8470	4.7797	4.4418	1.7806	1.7639		2.5382	3.0896
H12	2.7935	2.1436	1.0994	2.1865	3.1207	3.7810	3.1470	2.6044	2.5298	3.0896	2.5382		1.7594
H13	2.7927	2.1435	1.0994	2.1865	3.1210	3.7808	2.6041	3.1448	2.5299	2.5380	3.0896	1.7594

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	115.247	C1	C2	O5	122.795
C2	C1	H6	109.546	C2	C1	H7	110.136
C2	C1	H8	110.151	C2	C3	C4	111.889
C2	C3	H12	108.205	C2	C3	H13	108.200
C3	C2	O5	121.958	C3	C4	H9	110.844
C3	C4	H10	110.262	C3	C4	H11	110.260
C4	C3	H12	111.018	C4	C3	H13	111.013
H6	C1	H7	109.694	H6	C1	H8	109.707
H7	C1	H8	107.581	H9	C4	H10	108.958
H9	C4	H11	108.950	H10	C4	H11	107.487
H12	C3	H13	106.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.632
2	C	0.428
3	C	-0.481
4	C	-0.540
5	O	-0.437
6	H	0.223
7	H	0.212
8	H	0.212
9	H	0.182
10	H	0.204
11	H	0.204
12	H	0.211
13	H	0.211

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

	x	y	z	Total
	0.313	-2.563	0.000	2.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.023	-1.043	0.001
y	-1.043	-34.731	0.001
z	0.001	0.001	-30.573

Traceless
	x	y	z
x	2.629	-1.043	0.001
y	-1.043	-4.433	0.001
z	0.001	0.001	1.804

Polar
3z²-r²	3.609
x²-y²	4.708
xy	-1.043
xz	0.001
yz	0.001

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

	x	y	z
x	6.826	-0.151	-0.000
y	-0.151	6.511	0.001
z	-0.000	0.001	4.917

<r²> (average value of r²) Å²

<r²>	137.346
(<r²>)^1/2	11.719

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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