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	-43.338911
Energy at 298.15K	-43.347124
Nuclear repulsion energy	97.315783

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	3125	3045	19.45
2	A	3101	3022	39.58
3	A	3088	3009	41.71
4	A	3069	2991	22.92
5	A	3013	2937	18.08
6	A	3003	2927	29.83
7	A	2993	2916	15.59
8	A	2974	2898	26.40
9	A	1665	1622	105.90
10	A	1521	1482	10.97
11	A	1512	1474	9.13
12	A	1499	1461	13.77
13	A	1488	1450	37.68
14	A	1485	1447	3.93
15	A	1436	1400	11.35
16	A	1415	1379	35.68
17	A	1376	1341	22.14
18	A	1282	1250	0.15
19	A	1201	1171	70.13
20	A	1141	1112	0.33
21	A	1108	1080	3.23
22	A	1008	983	4.26
23	A	975	950	3.61
24	A	960	936	9.69
25	A	771	752	3.73
26	A	756	737	2.25
27	A	577	562	8.93
28	A	472	460	0.48
29	A	392	382	3.96
30	A	243	237	5.73
31	A	183	178	0.25
32	A	103	101	0.11
33	A	47	46	0.21

Unscaled Zero Point Vibrational Energy (zpe) 24490.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 23866.4 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
0.30636	0.11641	0.08870

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	1.925	-0.475	0.041
C2	0.542	0.181	-0.024
C3	-0.678	-0.756	-0.073
C4	-2.034	-0.027	0.059
O5	0.416	1.432	-0.031
H6	2.701	0.275	-0.132
H7	2.078	-0.922	1.035
H8	2.015	-1.285	-0.696
H9	-2.864	-0.741	-0.018
H10	-2.109	0.491	1.022
H11	-2.148	0.730	-0.726
H12	-0.627	-1.312	-1.025
H13	-0.559	-1.517	0.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	2.6210	3.9844	2.4330	1.0933	1.1002	1.0981	4.7965	4.2623	4.3161	2.8897	2.7762
C2	1.5323		1.5390	2.5854	1.2573	2.1639	2.1673	2.1839	3.5280	2.8661	2.8334	2.1439	2.1538
C3	2.6210	1.5390		1.5451	2.4465	3.5336	2.9756	2.8147	2.1861	2.1913	2.1892	1.1035	1.1020
C4	3.9844	2.5854	1.5451		2.8525	4.7483	4.3204	4.3068	1.0977	1.0966	1.0956	2.1922	2.1977
O5	2.4330	1.2573	2.4465	2.8525		2.5628	3.0723	3.2213	3.9341	2.8926	2.7473	3.0986	3.1942
H6	1.0933	2.1639	3.5336	4.7483	2.5628		1.7839	1.7947	5.6578	4.9506	4.9059	3.7937	3.8149
H7	1.1002	2.1673	2.9756	4.3204	3.0723	1.7839		1.7694	5.0561	4.4189	4.8670	3.4228	2.7221
H8	1.0981	2.1839	2.8147	4.3068	3.2213	1.7947	1.7694		4.9558	4.8074	4.6249	2.6630	2.9440
H9	4.7965	3.5280	2.1861	1.0977	3.9341	5.6578	5.0561	4.9558		1.7807	1.7826	2.5185	2.5402
H10	4.2623	2.8661	2.1913	1.0966	2.8926	4.9506	4.4189	4.8074	1.7807		1.7648	3.1045	2.5559
H11	4.3161	2.8334	2.1892	1.0956	2.7473	4.9059	4.8670	4.6249	1.7826	1.7648		2.5631	3.1065
H12	2.8897	2.1439	1.1035	2.1922	3.0986	3.7937	3.4228	2.6630	2.5185	3.1045	2.5631		1.7532
H13	2.7762	2.1538	1.1020	2.1977	3.1942	3.8149	2.7221	2.9440	2.5402	2.5559	3.1065	1.7532

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	117.161	C1	C2	O5	121.100
C2	C1	H6	109.872	C2	C1	H7	109.739
C2	C1	H8	111.176	C2	C3	C4	113.922
C2	C3	H12	107.300	C2	C3	H13	108.136
C3	C2	O5	121.738	C3	C4	H9	110.481
C3	C4	H10	110.952	C3	C4	H11	110.853
C4	C3	H12	110.614	C4	C3	H13	111.141
H6	C1	H7	108.833	H6	C1	H8	109.961
H7	C1	H8	107.196	H9	C4	H10	108.490
H9	C4	H11	108.736	H10	C4	H11	107.224
H12	C3	H13	105.290

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.561
2	C	0.161
3	C	-0.280
4	C	-0.464
5	O	-0.159
6	H	0.188
7	H	0.173
8	H	0.163
9	H	0.144
10	H	0.156
11	H	0.164
12	H	0.160
13	H	0.154

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

	x	y	z	Total
	0.247	-3.248	0.039	3.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.998	-1.350	0.196
y	-1.350	-36.489	0.085
z	0.196	0.085	-30.874

Traceless
	x	y	z
x	3.684	-1.350	0.196
y	-1.350	-6.053	0.085
z	0.196	0.085	2.369

Polar
3z²-r²	4.739
x²-y²	6.491
xy	-1.350
xz	0.196
yz	0.085

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

	x	y	z
x	8.011	-0.192	0.055
y	-0.192	7.795	0.009
z	0.055	0.009	5.916

<r²> (average value of r²) Å²

<r²>	117.634
(<r²>)^1/2	10.846

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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)