CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-232.383475
Energy at 298.15K	-232.391638
Nuclear repulsion energy	175.904445

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3044	9.31
2	A	3159	3022	20.83
3	A	3151	3015	21.32
4	A	3126	2990	10.15
5	A	3075	2942	21.74
6	A	3070	2937	9.90
7	A	3059	2927	7.22
8	A	3037	2906	16.42
9	A	1833	1753	132.91
10	A	1524	1458	9.15
11	A	1519	1453	7.36
12	A	1501	1436	11.54
13	A	1491	1426	19.81
14	A	1477	1413	2.70
15	A	1437	1375	6.34
16	A	1410	1349	53.53
17	A	1388	1328	12.14
18	A	1295	1239	0.02
19	A	1202	1150	72.77
20	A	1140	1091	0.46
21	A	1120	1072	1.32
22	A	1015	971	4.40
23	A	959	917	5.08
24	A	951	910	8.00
25	A	773	740	2.80
26	A	761	728	3.66
27	A	592	566	8.21
28	A	474	454	0.00
29	A	401	384	4.05
30	A	247	237	5.21
31	A	202	193	0.17
32	A	105	100	0.00
33	A	22	21	0.14

Unscaled Zero Point Vibrational Energy (zpe) 24848.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23772.3 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 B3PW91/6-31G*

A	B	C
0.31848	0.11979	0.09145

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.888	-0.498	0.000
C2	0.526	0.167	-0.000
C3	-0.681	-0.758	-0.000
C4	-2.013	-0.021	0.000
O5	0.407	1.376	-0.000
H6	2.672	0.262	-0.000
H7	2.003	-1.141	0.882
H8	2.003	-1.142	-0.880
H9	-2.848	-0.729	-0.000
H10	-2.103	0.621	0.881
H11	-2.104	0.622	-0.880
H12	-0.596	-1.423	-0.873
H13	-0.596	-1.424	0.871

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5162	2.5826	3.9300	2.3890	1.0918	1.0971	1.0970	4.7421	4.2380	4.2382	2.7909	2.7905
C2	1.5162		1.5208	2.5454	1.2148	2.1481	2.1615	2.1616	3.4910	2.8097	2.8095	2.1330	2.1331
C3	2.5826	1.5208		1.5217	2.3956	3.5048	2.8516	2.8509	2.1672	2.1682	2.1682	1.1004	1.1004
C4	3.9300	2.5454	1.5217		2.7941	4.6930	4.2613	4.2613	1.0950	1.0940	1.0940	2.1759	2.1760
O5	2.3890	1.2148	2.3956	2.7941		2.5240	3.1085	3.1091	3.8765	2.7655	2.7648	3.0990	3.0997
H6	1.0918	2.1481	3.5048	4.6930	2.5240		1.7873	1.7873	5.6083	4.8690	4.8688	3.7789	3.7791
H7	1.0971	2.1615	2.8516	4.2613	3.1085	1.7873		1.7618	4.9482	4.4687	4.8038	3.1486	2.6145
H8	1.0970	2.1616	2.8509	4.2613	3.1091	1.7873	1.7618		4.9478	4.8036	4.4695	2.6142	3.1465
H9	4.7421	3.4910	2.1672	1.0950	3.8765	5.6083	4.9482	4.9478		1.7760	1.7759	2.5132	2.5132
H10	4.2380	2.8097	2.1682	1.0940	2.7655	4.8690	4.4687	4.8036	1.7760		1.7612	3.0866	2.5410
H11	4.2382	2.8095	2.1682	1.0940	2.7648	4.8688	4.8038	4.4695	1.7759	1.7612		2.5407	3.0866
H12	2.7909	2.1330	1.1004	2.1759	3.0990	3.7789	3.1486	2.6142	2.5132	3.0866	2.5407		1.7439
H13	2.7905	2.1331	1.1004	2.1760	3.0997	3.7791	2.6145	3.1465	2.5132	2.5410	3.0866	1.7439

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	116.498	C1	C2	O5	121.644
C2	C1	H6	109.832	C2	C1	H7	110.585
C2	C1	H8	110.591	C2	C3	C4	113.567
C2	C3	H12	107.844	C2	C3	H13	107.860
C3	C2	O5	121.857	C3	C4	H9	110.778
C3	C4	H10	110.917	C3	C4	H11	110.914
C4	C3	H12	111.146	C4	C3	H13	111.155
H6	C1	H7	109.474	H6	C1	H8	109.478
H7	C1	H8	106.826	H9	C4	H10	108.453
H9	C4	H11	108.449	H10	C4	H11	107.208
H12	C3	H13	104.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.600
2	C	0.458
3	C	-0.408
4	C	-0.503
5	O	-0.435
6	H	0.205
7	H	0.190
8	H	0.190
9	H	0.164
10	H	0.185
11	H	0.185
12	H	0.183
13	H	0.183

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

	x	y	z	Total
	0.231	-2.715	0.000	2.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.577	-1.120	0.001
y	-1.120	-34.395	0.000
z	0.001	0.000	-30.100

Traceless
	x	y	z
x	2.671	-1.120	0.001
y	-1.120	-4.557	0.000
z	0.001	0.000	1.886

Polar
3z²-r²	3.772
x²-y²	4.818
xy	-1.120
xz	0.001
yz	0.000

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

	x	y	z
x	7.367	-0.139	0.000
y	-0.139	6.978	0.000
z	0.000	0.000	5.337

<r²> (average value of r²) Å²

<r²>	136.802
(<r²>)^1/2	11.696

	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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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