CCCBDB calculation results Page

using model chemistry: HF/SDD

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 HF/SDD

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

Geometric Data calculated at HF/SDD

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-230.928766
Energy at 298.15K	-230.937235
Nuclear repulsion energy	175.847177

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3335	3003	21.10
2	A	3312	2983	53.35
3	A	3294	2966	45.82
4	A	3283	2956	29.11
5	A	3238	2916	15.60
6	A	3216	2896	24.58
7	A	3208	2889	41.01
8	A	3197	2878	24.60
9	A	1879	1692	179.40
10	A	1649	1484	11.68
11	A	1642	1478	9.43
12	A	1632	1469	19.25
13	A	1625	1463	37.23
14	A	1618	1457	3.88
15	A	1575	1418	9.23
16	A	1560	1405	33.08
17	A	1524	1372	22.57
18	A	1407	1267	0.28
19	A	1323	1191	59.72
20	A	1268	1142	0.48
21	A	1215	1094	6.65
22	A	1099	990	3.68
23	A	1076	969	5.04
24	A	1052	947	6.07
25	A	851	766	5.51
26	A	830	748	0.30
27	A	631	568	18.21
28	A	520	469	1.36
29	A	428	385	4.99
30	A	266	239	6.68
31	A	216	195	0.26
32	A	106	95	0.35
33	A	20	18	0.12

Unscaled Zero Point Vibrational Energy (zpe) 26547.1 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 23903.0 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 HF/SDD

A	B	C
0.31883	0.11906	0.09101

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.890	-0.504	0.016
C2	0.529	0.160	-0.008
C3	-0.683	-0.756	-0.026
C4	-2.024	-0.017	0.021
O5	0.419	1.379	-0.010
H6	2.666	0.243	-0.051
H7	2.014	-1.065	0.936
H8	1.988	-1.202	-0.808
H9	-2.844	-0.726	-0.001
H10	-2.108	0.577	0.922
H11	-2.126	0.655	-0.821
H12	-0.619	-1.370	-0.921
H13	-0.595	-1.444	0.811

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5142	2.5853	3.9438	2.3890	1.0796	1.0850	1.0843	4.7388	4.2393	4.2624	2.8149	2.7736
C2	1.5142		1.5188	2.5588	1.2245	2.1399	2.1441	2.1503	3.4868	2.8268	2.8201	2.1193	2.1225
C3	2.5853	1.5188		1.5322	2.4032	3.4954	2.8802	2.8186	2.1613	2.1700	2.1694	1.0870	1.0867
C4	3.9438	2.5588	1.5322		2.8140	4.6982	4.2712	4.2649	1.0843	1.0825	1.0821	2.1662	2.1682
O5	2.3890	1.2245	2.4032	2.8140		2.5183	3.0680	3.1240	3.8832	2.8105	2.7676	3.0768	3.1103
H6	1.0796	2.1399	3.4954	4.6982	2.5183		1.7635	1.7669	5.5951	4.8840	4.8713	3.7626	3.7722
H7	1.0850	2.1441	2.8802	4.2712	3.0680	1.7635		1.7494	4.9594	4.4374	4.8152	3.2369	2.6402
H8	1.0843	2.1503	2.8186	4.2649	3.1240	1.7669	1.7494		4.9220	4.7893	4.5138	2.6154	3.0584
H9	4.7388	3.4868	2.1613	1.0843	3.8832	5.5951	4.9594	4.9220		1.7587	1.7589	2.4919	2.4962
H10	4.2393	2.8268	2.1700	1.0825	2.8105	4.8840	4.4374	4.7893	1.7587		1.7448	3.0670	2.5272
H11	4.2624	2.8201	2.1694	1.0821	2.7676	4.8713	4.8152	4.5138	1.7589	1.7448		2.5262	3.0677
H12	2.8149	2.1193	1.0870	2.1662	3.0768	3.7626	3.2369	2.6154	2.4919	3.0670	2.5262		1.7335
H13	2.7736	2.1225	1.0867	2.1682	3.1103	3.7722	2.6402	3.0584	2.4962	2.5272	3.0677	1.7335

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	116.945	C1	C2	O5	121.094
C2	C1	H6	110.048	C2	C1	H7	110.063
C2	C1	H8	110.594	C2	C3	C4	113.998
C2	C3	H12	107.681	C2	C3	H13	107.953
C3	C2	O5	121.962	C3	C4	H9	110.216
C3	C4	H10	111.017	C3	C4	H11	110.986
C4	C3	H12	110.438	C4	C3	H13	110.614
H6	C1	H7	109.117	H6	C1	H8	109.472
H7	C1	H8	107.495	H9	C4	H10	108.526
H9	C4	H11	108.570	H10	C4	H11	107.427
H12	C3	H13	105.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.667
2	C	0.423
3	C	-0.379
4	C	-0.548
5	O	-0.387
6	H	0.232
7	H	0.197
8	H	0.192
9	H	0.173
10	H	0.192
11	H	0.196
12	H	0.190
13	H	0.186

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

	x	y	z	Total
	0.237	-3.635	0.013	3.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.983	-1.495	0.059
y	-1.495	-37.073	0.028
z	0.059	0.028	-30.886

Traceless
	x	y	z
x	3.996	-1.495	0.059
y	-1.495	-6.639	0.028
z	0.059	0.028	2.642

Polar
3z²-r²	5.284
x²-y²	7.090
xy	-1.495
xz	0.059
yz	0.028

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

	x	y	z
x	6.400	-0.194	0.014
y	-0.194	6.811	-0.004
z	0.014	-0.004	5.057

<r²> (average value of r²) Å²

<r²>	137.969
(<r²>)^1/2	11.746

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

using model chemistry: HF/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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