CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-43.408998
Energy at 298.15K	-43.417149
Nuclear repulsion energy	97.875331

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3037	18.78
2	A	3111	3016	36.22
3	A	3098	3003	37.00
4	A	3079	2985	21.90
5	A	3031	2939	26.56
6	A	3028	2935	23.53
7	A	3019	2926	11.85
8	A	2999	2907	21.44
9	A	1758	1704	150.41
10	A	1509	1463	8.79
11	A	1502	1456	7.60
12	A	1487	1441	10.20
13	A	1478	1433	20.51
14	A	1469	1424	4.99
15	A	1420	1377	5.72
16	A	1395	1352	37.98
17	A	1370	1328	11.33
18	A	1279	1240	0.22
19	A	1175	1139	75.63
20	A	1123	1089	0.32
21	A	1097	1063	2.11
22	A	986	955	2.42
23	A	949	920	2.81
24	A	933	904	13.42
25	A	752	729	2.48
26	A	743	720	2.80
27	A	577	559	8.38
28	A	466	451	0.48
29	A	388	377	3.78
30	A	241	233	4.94
31	A	193	187	0.24
32	A	102	99	0.10
33	A	54	53	0.14

Unscaled Zero Point Vibrational Energy (zpe) 24471.2 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 23722.4 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/CEP-121G*

A	B	C
0.31229	0.11715	0.08961

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.917	-0.472	0.041
C2	0.539	0.194	-0.025
C3	-0.675	-0.748	-0.074
C4	-2.028	-0.027	0.059
O5	0.417	1.413	-0.031
H6	2.698	0.268	-0.153
H7	2.070	-0.896	1.044
H8	1.997	-1.302	-0.674
H9	-2.856	-0.744	-0.008
H10	-2.102	0.496	1.020
H11	-2.151	0.723	-0.730
H12	-0.618	-1.300	-1.026
H13	-0.549	-1.512	0.709

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5331	2.6099	3.9708	2.4103	1.0935	1.0997	1.0979	4.7812	4.2489	4.3099	2.8727	2.7590
C2	1.5331		1.5375	2.5777	1.2243	2.1648	2.1628	2.1878	3.5218	2.8559	2.8302	2.1387	2.1529
C3	2.6099	1.5375		1.5388	2.4214	3.5242	2.9681	2.7942	2.1814	2.1860	2.1842	1.1025	1.1013
C4	3.9708	2.5777	1.5388		2.8392	4.7405	4.3037	4.2854	1.0973	1.0963	1.0953	2.1883	2.1946
O5	2.4103	1.2243	2.4214	2.8392		2.5550	3.0362	3.2056	3.9199	2.8798	2.7494	3.0692	3.1683
H6	1.0935	2.1648	3.5242	4.7405	2.5550		1.7841	1.7968	5.6475	4.9469	4.9047	3.7709	3.8026
H7	1.0997	2.1628	2.9681	4.3037	3.0362	1.7841		1.7672	5.0394	4.3983	4.8565	3.4170	2.7118
H8	1.0979	2.1878	2.7942	4.2854	3.2056	1.7968	1.7672		4.9297	4.7857	4.6159	2.6384	2.9050
H9	4.7812	3.5218	2.1814	1.0973	3.9199	5.6475	5.0394	4.9297		1.7786	1.7803	2.5205	2.5346
H10	4.2489	2.8559	2.1860	1.0963	2.8798	4.9469	4.3983	4.7857	1.7786		1.7651	3.1009	2.5577
H11	4.3099	2.8302	2.1842	1.0953	2.7494	4.9047	4.8565	4.6159	1.7803	1.7651		2.5555	3.1035
H12	2.8727	2.1387	1.1025	2.1883	3.0692	3.7709	3.4170	2.6384	2.5205	3.1009	2.5555		1.7493
H13	2.7590	2.1529	1.1013	2.1946	3.1683	3.8026	2.7118	2.9050	2.5346	2.5577	3.1035	1.7493

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	116.419	C1	C2	O5	121.481
C2	C1	H6	109.882	C2	C1	H7	109.363
C2	C1	H8	111.446	C2	C3	C4	113.847
C2	C3	H12	107.058	C2	C3	H13	108.208
C3	C2	O5	122.099	C3	C4	H9	110.571
C3	C4	H10	111.003	C3	C4	H11	110.916
C4	C3	H12	110.804	C4	C3	H13	111.380
H6	C1	H7	108.868	H6	C1	H8	110.148
H7	C1	H8	107.058	H9	C4	H10	108.356
H9	C4	H11	108.580	H10	C4	H11	107.302
H12	C3	H13	105.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.594
2	C	0.283
3	C	-0.300
4	C	-0.523
5	O	-0.270
6	H	0.197
7	H	0.182
8	H	0.174
9	H	0.166
10	H	0.168
11	H	0.175
12	H	0.172
13	H	0.168

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

	x	y	z	Total
	0.223	-2.853	0.032	2.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.306	-1.110	0.179
y	-1.110	-35.593	0.062
z	0.179	0.062	-30.681

Traceless
	x	y	z
x	2.831	-1.110	0.179
y	-1.110	-5.100	0.062
z	0.179	0.062	2.269

Polar
3z²-r²	4.538
x²-y²	5.287
xy	-1.110
xz	0.179
yz	0.062

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

	x	y	z
x	8.393	-0.184	0.038
y	-0.184	7.772	-0.003
z	0.038	-0.003	6.069

<r²> (average value of r²) Å²

<r²>	116.611
(<r²>)^1/2	10.799

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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