CCCBDB calculation results Page

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-232.436825
Energy at 298.15K	-232.445038
Nuclear repulsion energy	174.087010

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3052	16.77
2	A	3156	3034	36.12
3	A	3144	3022	36.68
4	A	3122	3001	19.71
5	A	3070	2951	16.07
6	A	3056	2938	26.10
7	A	3042	2924	9.76
8	A	3026	2908	22.17
9	A	1694	1629	114.85
10	A	1524	1464	13.50
11	A	1514	1455	11.41
12	A	1504	1445	17.78
13	A	1490	1433	23.19
14	A	1484	1427	22.73
15	A	1443	1387	17.55
16	A	1420	1365	48.23
17	A	1383	1329	31.67
18	A	1285	1236	0.08
19	A	1211	1164	69.86
20	A	1147	1103	0.57
21	A	1116	1073	2.89
22	A	1023	983	7.50
23	A	981	943	4.78
24	A	968	931	11.39
25	A	778	748	4.78
26	A	765	735	3.45
27	A	585	562	7.42
28	A	476	457	0.84
29	A	398	382	3.66
30	A	247	237	5.98
31	A	181	174	0.30
32	A	98	94	0.18
33	A	64	62	0.34

Unscaled Zero Point Vibrational Energy (zpe) 24785.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23823.4 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/LANL2DZ

A	B	C
0.30742	0.11783	0.08970

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.893	-0.521	0.052
C2	0.532	0.161	-0.027
C3	-0.690	-0.756	-0.090
C4	-2.032	-0.023	0.073
O5	0.428	1.406	-0.034
H6	2.687	0.189	-0.195
H7	2.058	-0.886	1.076
H8	1.944	-1.390	-0.616
H9	-2.869	-0.726	-0.019
H10	-2.095	0.467	1.052
H11	-2.143	0.757	-0.687
H12	-0.653	-1.280	-1.059
H13	-0.571	-1.542	0.672

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5241	2.5974	3.9562	2.4219	1.0935	1.0999	1.0973	4.7671	4.2282	4.2972	2.8796	2.7378
C2	1.5241		1.5294	2.5726	1.2491	2.1615	2.1548	2.1787	3.5153	2.8566	2.8189	2.1324	2.1463
C3	2.5974	1.5294		1.5376	2.4346	3.5083	2.9881	2.7604	2.1807	2.1844	2.1812	1.1028	1.1011
C4	3.9562	2.5726	1.5376		2.8468	4.7312	4.2988	4.2608	1.0971	1.0962	1.0952	2.1827	2.1913
O5	2.4219	1.2491	2.4346	2.8468		2.5710	3.0237	3.2334	3.9265	2.9028	2.7307	3.0718	3.1917
H6	1.0935	2.1615	3.5083	4.7312	2.5710		1.7801	1.7945	5.6339	4.9498	4.8878	3.7496	3.7895
H7	1.0999	2.1548	2.9881	4.2988	3.0237	1.7801		1.7694	5.0504	4.3680	4.8434	3.4734	2.7394
H8	1.0973	2.1787	2.7604	4.2608	3.2334	1.7945	1.7694		4.8961	4.7483	4.6174	2.6372	2.8298
H9	4.7671	3.5153	2.1807	1.0971	3.9265	5.6339	5.0504	4.8961		1.7798	1.7816	2.5104	2.5355
H10	4.2282	2.8566	2.1844	1.0962	2.9028	4.9498	4.3680	4.7483	1.7798		1.7638	3.0963	2.5503
H11	4.2972	2.8189	2.1812	1.0952	2.7307	4.8878	4.8434	4.6174	1.7816	1.7638		2.5515	3.0995
H12	2.8796	2.1324	1.1028	2.1827	3.0718	3.7496	3.4734	2.6372	2.5104	3.0963	2.5515		1.7524
H13	2.7378	2.1463	1.1011	2.1913	3.1917	3.7895	2.7394	2.8298	2.5355	2.5503	3.0995	1.7524

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	116.566	C1	C2	O5	121.378
C2	C1	H6	110.245	C2	C1	H7	109.348
C2	C1	H8	111.393	C2	C3	C4	114.034
C2	C3	H12	107.104	C2	C3	H13	108.258
C3	C2	O5	122.055	C3	C4	H9	110.611
C3	C4	H10	110.961	C3	C4	H11	110.764
C4	C3	H12	110.433	C4	C3	H13	111.221
H6	C1	H7	108.495	H6	C1	H8	109.991
H7	C1	H8	107.277	H9	C4	H10	108.483
H9	C4	H11	108.715	H10	C4	H11	107.199
H12	C3	H13	105.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.711
2	C	0.265
3	C	-0.405
4	C	-0.618
5	O	-0.251
6	H	0.243
7	H	0.224
8	H	0.213
9	H	0.193
10	H	0.209
11	H	0.221
12	H	0.212
13	H	0.204

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

	x	y	z	Total
	0.200	-3.265	0.045	3.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.420	-1.397	0.228
y	-1.397	-35.739	0.086
z	0.228	0.086	-30.308

Traceless
	x	y	z
x	3.603	-1.397	0.228
y	-1.397	-5.875	0.086
z	0.228	0.086	2.272

Polar
3z²-r²	4.544
x²-y²	6.319
xy	-1.397
xz	0.228
yz	0.086

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

	x	y	z
x	7.152	-0.189	0.072
y	-0.189	7.062	-0.008
z	0.072	-0.008	5.217

<r²> (average value of r²) Å²

<r²>	139.323
(<r²>)^1/2	11.804

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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