CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-232.376701
Energy at 298.15K	-232.384744
Nuclear repulsion energy	174.373694

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3056	12.72
2	A	3049	3032	23.58
3	A	3044	3027	23.00
4	A	3014	2998	11.93
5	A	2978	2962	22.71
6	A	2961	2944	8.63
7	A	2956	2940	10.72
8	A	2934	2918	17.43
9	A	1729	1720	115.28
10	A	1462	1454	5.85
11	A	1456	1448	4.46
12	A	1441	1433	6.64
13	A	1429	1422	14.18
14	A	1411	1404	3.82
15	A	1376	1368	2.36
16	A	1339	1332	22.72
17	A	1320	1313	14.26
18	A	1248	1241	0.04
19	A	1146	1140	81.34
20	A	1097	1091	0.20
21	A	1072	1066	1.36
22	A	970	964	1.57
23	A	923	917	3.18
24	A	901	896	18.56
25	A	734	730	2.32
26	A	727	723	3.55
27	A	565	562	6.43
28	A	462	460	0.00
29	A	386	384	3.69
30	A	238	237	4.54
31	A	183	182	0.16
32	A	107	106	0.00
33	A	36	35	0.13

Unscaled Zero Point Vibrational Energy (zpe) 23883.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 23752.1 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 BLYP/6-31G(2df,p)

A	B	C
0.31282	0.11742	0.08964

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.905	-0.506	-0.000
C2	-0.532	0.174	0.000
C3	0.688	-0.762	0.000
C4	2.036	-0.023	-0.000
O5	-0.415	1.390	0.000
H6	-2.698	0.252	-0.001
H7	-2.015	-1.157	-0.884
H8	-2.016	-1.155	0.885
H9	2.873	-0.737	-0.000
H10	2.128	0.624	-0.885
H11	2.129	0.623	0.885
H12	0.599	-1.433	0.876
H13	0.599	-1.433	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5324	2.6059	3.9706	2.4119	1.0974	1.1030	1.1030	4.7837	4.2815	4.2818	2.8105	2.8103
C2	1.5324		1.5374	2.5751	1.2219	2.1679	2.1797	2.1796	3.5243	2.8396	2.8399	2.1510	2.1509
C3	2.6059	1.5374		1.5374	2.4179	3.5350	2.8711	2.8720	2.1850	2.1861	2.1861	1.1064	1.1064
C4	3.9706	2.5751	1.5374		2.8282	4.7421	4.2984	4.2991	1.1004	1.0997	1.0997	2.1951	2.1951
O5	2.4119	1.2219	2.4179	2.8282		2.5514	3.1350	3.1343	3.9153	2.7993	2.7999	3.1244	3.1244
H6	1.0974	2.1679	3.5350	4.7421	2.5514		1.7977	1.7977	5.6582	4.9210	4.9218	3.8057	3.8050
H7	1.1030	2.1797	2.8711	4.2984	3.1350	1.7977		1.7690	4.9847	4.5099	4.8446	3.1634	2.6288
H8	1.1030	2.1796	2.8720	4.2991	3.1343	1.7977	1.7690		4.9858	4.8449	4.5102	2.6300	3.1647
H9	4.7837	3.5243	2.1850	1.1004	3.9153	5.6582	4.9847	4.9858		1.7856	1.7855	2.5337	2.5336
H10	4.2815	2.8396	2.1861	1.0997	2.7993	4.9210	4.5099	4.8449	1.7856		1.7698	3.1092	2.5630
H11	4.2818	2.8399	2.1861	1.0997	2.7999	4.9218	4.8446	4.5102	1.7855	1.7698		2.5628	3.1092
H12	2.8105	2.1510	1.1064	2.1951	3.1244	3.8057	3.1634	2.6300	2.5337	3.1092	2.5628		1.7509
H13	2.8103	2.1509	1.1064	2.1951	3.1244	3.8050	2.6288	3.1647	2.5336	2.5630	3.1092	1.7509

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	116.180	C1	C2	O5	121.842
C2	C1	H6	109.941	C2	C1	H7	110.537
C2	C1	H8	110.532	C2	C3	C4	113.759
C2	C3	H12	107.783	C2	C3	H13	107.781
C3	C2	O5	121.978	C3	C4	H9	110.769
C3	C4	H10	110.900	C3	C4	H11	110.900
C4	C3	H12	111.214	C4	C3	H13	111.213
H6	C1	H7	109.575	H6	C1	H8	109.575
H7	C1	H8	106.621	H9	C4	H10	108.503
H9	C4	H11	108.491	H10	C4	H11	107.157
H12	C3	H13	104.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.437
2	C	0.371
3	C	-0.238
4	C	-0.333
5	O	-0.256
6	H	0.124
7	H	0.122
8	H	0.122
9	H	0.092
10	H	0.116
11	H	0.116
12	H	0.102
13	H	0.102

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

	x	y	z	Total
	-0.196	-2.501	0.000	2.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.098	1.037	-0.000
y	1.037	-34.541	-0.001
z	-0.000	-0.001	-30.337

Traceless
	x	y	z
x	2.341	1.037	-0.000
y	1.037	-4.324	-0.001
z	-0.000	-0.001	1.982

Polar
3z²-r²	3.965
x²-y²	4.443
xy	1.037
xz	-0.000
yz	-0.001

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

	x	y	z
x	8.256	0.145	0.000
y	0.145	7.328	-0.000
z	0.000	-0.000	5.681

<r²> (average value of r²) Å²

<r²>	139.257
(<r²>)^1/2	11.801

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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