CCCBDB calculation results Page

using model chemistry: HF/CEP-121G*

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/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-42.322037
Energy at 298.15K	-42.330521
Nuclear repulsion energy	98.800622

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	2987	24.86
2	A	3283	2966	51.47
3	A	3262	2947	51.70
4	A	3255	2940	30.18
5	A	3212	2901	21.55
6	A	3197	2888	22.47
7	A	3192	2883	35.77
8	A	3179	2872	24.93
9	A	1960	1771	229.79
10	A	1630	1472	8.42
11	A	1623	1466	5.45
12	A	1610	1454	8.48
13	A	1602	1448	18.34
14	A	1598	1444	0.76
15	A	1556	1406	11.04
16	A	1538	1389	25.28
17	A	1508	1363	3.20
18	A	1394	1259	0.56
19	A	1284	1160	71.17
20	A	1237	1117	0.31
21	A	1193	1078	3.64
22	A	1059	956	1.31
23	A	1038	938	2.67
24	A	1022	923	9.21
25	A	820	741	0.96
26	A	809	731	1.77
27	A	626	566	17.03
28	A	507	458	2.54
29	A	417	377	4.44
30	A	259	234	5.26
31	A	227	205	0.24
32	A	101	91	0.34
33	A	56	51	0.14

Unscaled Zero Point Vibrational Energy (zpe) 26279.2 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 23740.6 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/CEP-121G*

A	B	C
0.32090	0.11846	0.09099

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.906	-0.468	0.038
C2	0.535	0.197	-0.023
C3	-0.671	-0.740	-0.068
C4	-2.019	-0.022	0.055
O5	0.420	1.391	-0.029
H6	2.679	0.269	-0.137
H7	2.050	-0.906	1.024
H8	1.985	-1.270	-0.690
H9	-2.832	-0.741	0.003
H10	-2.093	0.510	0.998
H11	-2.148	0.702	-0.743
H12	-0.613	-1.291	-1.007
H13	-0.551	-1.485	0.717

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5244	2.5934	3.9502	2.3806	1.0826	1.0882	1.0867	4.7465	4.2270	4.2912	2.8493	2.7445
C2	1.5244		1.5279	2.5649	1.1994	2.1480	2.1460	2.1675	3.4962	2.8367	2.8241	2.1221	2.1344
C3	2.5934	1.5279		1.5321	2.3936	3.4994	2.9364	2.7785	2.1627	2.1727	2.1713	1.0903	1.0894
C4	3.9502	2.5649	1.5321		2.8196	4.7110	4.2749	4.2592	1.0871	1.0855	1.0845	2.1711	2.1757
O5	2.3806	1.1994	2.3936	2.8196		2.5245	3.0068	3.1570	3.8889	2.8533	2.7530	3.0360	3.1253
H6	1.0826	2.1480	3.4994	4.7110	2.5245		1.7683	1.7773	5.6052	4.9109	4.8843	3.7461	3.7738
H7	1.0882	2.1460	2.9364	4.2749	3.0068	1.7683		1.7533	4.9904	4.3781	4.8300	3.3711	2.6818
H8	1.0867	2.1675	2.7785	4.2592	3.1570	1.7773	1.7533		4.8953	4.7586	4.5795	2.6173	2.9079
H9	4.7465	3.4962	2.1627	1.0871	3.8889	5.6052	4.9904	4.8953		1.7616	1.7625	2.4994	2.5035
H10	4.2270	2.8367	2.1727	1.0855	2.8533	4.9109	4.3781	4.7586	1.7616		1.7516	3.0747	2.5371
H11	4.2912	2.8241	2.1713	1.0845	2.7530	4.8843	4.8300	4.5795	1.7625	1.7516		2.5294	3.0762
H12	2.8493	2.1221	1.0903	2.1711	3.0360	3.7461	3.3711	2.6173	2.4994	3.0747	2.5294		1.7362
H13	2.7445	2.1344	1.0894	2.1757	3.1253	3.7738	2.6818	2.9079	2.5035	2.5371	3.0762	1.7362

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	116.352	C1	C2	O5	121.386
C2	C1	H6	109.797	C2	C1	H7	109.309
C2	C1	H8	111.108	C2	C3	C4	113.907
C2	C3	H12	107.110	C2	C3	H13	108.107
C3	C2	O5	122.262	C3	C4	H9	110.162
C3	C4	H10	111.061	C3	C4	H11	111.006
C4	C3	H12	110.643	C4	C3	H13	111.060
H6	C1	H7	109.094	H6	C1	H8	110.033
H7	C1	H8	107.446	H9	C4	H10	108.356
H9	C4	H11	108.509	H10	C4	H11	107.648
H12	C3	H13	105.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.598
2	C	0.414
3	C	-0.330
4	C	-0.497
5	O	-0.390
6	H	0.205
7	H	0.181
8	H	0.173
9	H	0.167
10	H	0.165
11	H	0.172
12	H	0.171
13	H	0.166

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

	x	y	z	Total
	0.241	-3.136	0.025	3.145
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.169	-1.207	0.135
y	-1.207	-36.084	0.060
z	0.135	0.060	-30.547

Traceless
	x	y	z
x	3.146	-1.207	0.135
y	-1.207	-5.726	0.060
z	0.135	0.060	2.579

Polar
3z²-r²	5.159
x²-y²	5.915
xy	-1.207
xz	0.135
yz	0.060

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

	x	y	z
x	7.319	-0.161	0.027
y	-0.161	7.161	-0.001
z	0.027	-0.001	5.690

<r²> (average value of r²) Å²

<r²>	115.177
(<r²>)^1/2	10.732

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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