CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-232.558209
Energy at 298.15K
HF Energy	-232.558209
Nuclear repulsion energy	175.931529

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3035	10.53
2	A'	3110	3003	21.83
3	A'	3047	2942	23.02
4	A'	3035	2930	8.46
5	A'	3014	2910	16.15
6	A'	1787	1725	156.64
7	A'	1503	1451	8.97
8	A'	1472	1421	23.06
9	A'	1456	1406	4.24
10	A'	1421	1372	6.55
11	A'	1391	1342	42.81
12	A'	1372	1325	15.89
13	A'	1188	1147	73.57
14	A'	1108	1070	1.71
15	A'	1002	967	2.56
16	A'	939	906	14.28
17	A'	758	732	3.73
18	A'	592	572	7.42
19	A'	405	391	3.49
20	A'	248	240	5.11
21	A"	3117	3010	24.25
22	A"	3089	2983	10.88
23	A"	3037	2932	8.49
24	A"	1497	1445	8.22
25	A"	1480	1429	11.97
26	A"	1286	1241	0.10
27	A"	1135	1096	0.16
28	A"	954	921	3.18
29	A"	758	732	2.93
30	A"	475	458	0.11
31	A"	204	197	0.20
32	A"	92	89	0.07
33	A"	56i	55i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 24529.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23680.3 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/TZVP

A	B	C
0.31907	0.11926	0.09116

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.061	1.639	0.000
C2	0.000	0.556	0.000
C3	0.504	-0.881	0.000
C4	-0.601	-1.930	0.000
O5	-1.181	0.823	0.000
H6	0.590	2.620	0.000
H7	1.705	1.543	0.879
H8	1.705	1.543	-0.879
H9	-0.175	-2.935	0.000
H10	-1.240	-1.827	0.878
H11	-1.240	-1.827	-0.878
H12	1.161	-1.001	-0.870
H13	1.161	-1.001	0.870

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5168	2.5815	3.9378	2.3860	1.0881	1.0934	1.0934	4.7390	4.2520	4.2520	2.7814	2.7814
C2	1.5168		1.5224	2.5575	1.2108	2.1471	2.1569	2.1569	3.4953	2.8255	2.8255	2.1273	2.1273
C3	2.5815	1.5224		1.5235	2.3962	3.5023	2.8443	2.8443	2.1636	2.1688	2.1688	1.0964	1.0964
C4	3.9378	2.5575	1.5235		2.8137	4.7036	4.2604	4.2604	1.0915	1.0904	1.0904	2.1736	2.1736
O5	2.3860	1.2108	2.3962	2.8137		2.5227	3.1010	3.1010	3.8906	2.7923	2.7923	3.0928	3.0928
H6	1.0881	2.1471	3.5023	4.7036	2.5227		1.7821	1.7821	5.6079	4.8880	4.8880	3.7672	3.7672
H7	1.0934	2.1569	2.8443	4.2604	3.1010	1.7821		1.7572	4.9356	4.4747	4.8072	3.1339	2.6010
H8	1.0934	2.1569	2.8443	4.2604	3.1010	1.7821	1.7572		4.9356	4.8072	4.4747	2.6010	3.1339
H9	4.7390	3.4953	2.1636	1.0915	3.8906	5.6079	4.9356	4.9356		1.7696	1.7696	2.5069	2.5069
H10	4.2520	2.8255	2.1688	1.0904	2.7923	4.8880	4.4747	4.8072	1.7696		1.7558	3.0818	2.5385
H11	4.2520	2.8255	2.1688	1.0904	2.7923	4.8880	4.8072	4.4747	1.7696	1.7558		2.5385	3.0818
H12	2.7814	2.1273	1.0964	2.1736	3.0928	3.7672	3.1339	2.6010	2.5069	3.0818	2.5385		1.7390
H13	2.7814	2.1273	1.0964	2.1736	3.0928	3.7672	2.6010	3.1339	2.5069	2.5385	3.0818	1.7390

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.292	C1	C2	O5	121.630
C2	C1	H6	109.932	C2	C1	H7	110.400
C2	C1	H8	110.400	C2	C3	C4	114.206
C2	C3	H12	107.527	C2	C3	H13	107.527
C3	C2	O5	122.078	C3	C4	H9	110.570
C3	C4	H10	111.055	C3	C4	H11	111.055
C4	C3	H12	111.068	C4	C3	H13	111.068
H6	C1	H7	109.554	H6	C1	H8	109.554
H7	C1	H8	106.948	H9	C4	H10	108.397
H9	C4	H11	108.397	H10	C4	H11	107.244
H12	C3	H13	104.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.373
2	C	0.165
3	C	-0.195
4	C	-0.334
5	O	-0.278
6	H	0.151
7	H	0.128
8	H	0.128
9	H	0.116
10	H	0.122
11	H	0.122
12	H	0.124
13	H	0.124

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

	x	y	z	Total
	2.835	-0.720	0.000	2.925
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.672	2.552	0.000
y	2.552	-31.681	0.000
z	0.000	0.000	-30.934

Traceless
	x	y	z
x	-3.364	2.552	0.000
y	2.552	1.122	0.000
z	0.000	0.000	2.243

Polar
3z²-r²	4.486
x²-y²	-2.991
xy	2.552
xz	0.000
yz	0.000

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

	x	y	z
x	8.129	0.321	0.000
y	0.321	8.269	0.000
z	0.000	0.000	6.156

<r²> (average value of r²) Å²

<r²>	137.744
(<r²>)^1/2	11.736

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-232.558258
Energy at 298.15K	-232.566521
HF Energy	-232.558258
Nuclear repulsion energy	175.954008

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3034	10.39
2	A	3119	3011	21.96
3	A	3109	3002	23.55
4	A	3091	2984	11.18
5	A	3047	2942	22.72
6	A	3037	2932	13.17
7	A	3034	2929	3.79
8	A	3012	2908	16.51
9	A	1786	1724	157.68
10	A	1504	1452	9.05
11	A	1496	1445	8.36
12	A	1483	1431	11.11
13	A	1471	1420	19.87
14	A	1458	1407	6.58
15	A	1423	1374	6.60
16	A	1393	1344	43.38
17	A	1374	1327	14.85
18	A	1288	1243	0.09
19	A	1187	1146	75.31
20	A	1134	1095	0.40
21	A	1108	1069	1.76
22	A	1002	967	2.35
23	A	960	926	3.73
24	A	943	911	14.94
25	A	764	737	3.03
26	A	754	728	3.23
27	A	593	573	7.28
28	A	477	460	0.47
29	A	403	389	3.44
30	A	249	241	5.17
31	A	200	193	0.22
32	A	102	99	0.15
33	A	61	59	0.14

Unscaled Zero Point Vibrational Energy (zpe) 24601.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23749.8 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/TZVP

A	B	C
0.31832	0.11932	0.09130

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.885	-0.512	0.034
C2	-0.529	0.175	-0.019
C3	0.686	-0.747	-0.060
C4	2.024	-0.021	0.048
O5	-0.427	1.377	-0.022
H6	-2.676	0.212	-0.146
H7	-1.948	-1.327	-0.692
H8	-2.028	-0.957	1.024
H9	2.850	-0.732	0.003
H10	2.143	0.700	-0.760
H11	2.095	0.529	0.987
H12	0.575	-1.492	0.735
H13	0.629	-1.316	-0.995

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5210	2.5834	3.9391	2.3874	1.0881	1.0925	1.0942	4.7402	4.2806	4.2225	2.7392	2.8324
C2	1.5210		1.5255	2.5608	1.2067	2.1516	2.1728	2.1486	3.4988	2.8219	2.8323	2.1371	2.1249
C3	2.5834	1.5255		1.5252	2.3981	3.4977	2.7708	2.9304	2.1650	2.1692	2.1695	1.0956	1.0966
C4	3.9391	2.5608	1.5252		2.8221	4.7097	4.2459	4.2715	1.0914	1.0899	1.0907	2.1758	2.1706
O5	2.3874	1.2067	2.3981	2.8221		2.5365	3.1739	3.0177	3.8973	2.7579	2.8455	3.1323	3.0520
H6	1.0881	2.1516	3.4977	4.7097	2.5365		1.7874	1.7760	5.6087	4.8827	4.9141	3.7754	3.7389
H7	1.0925	2.1728	2.7708	4.2459	3.1739	1.7874		1.7566	4.8850	4.5663	4.7548	2.9039	2.5948
H8	1.0942	2.1486	2.9304	4.2715	3.0177	1.7760	1.7566		4.9893	4.8298	4.3828	2.6737	3.3562
H9	4.7402	3.4988	2.1650	1.0914	3.8973	5.6087	4.8850	4.9893		1.7706	1.7690	2.5079	2.5047
H10	4.2806	2.8219	2.1692	1.0899	2.7579	4.8827	4.5663	4.8298	1.7706		1.7565	3.0823	2.5326
H11	4.2225	2.8323	2.1695	1.0907	2.8455	4.9141	4.7548	4.3828	1.7690	1.7565		2.5411	3.0796
H12	2.7392	2.1371	1.0956	2.1758	3.1323	3.7754	2.9039	2.6737	2.5079	3.0823	2.5411		1.7401
H13	2.8324	2.1249	1.0966	2.1706	3.0520	3.7389	2.5948	3.3562	2.5047	2.5326	3.0796	1.7401

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	115.985	C1	C2	O5	121.713
C2	C1	H6	109.993	C2	C1	H7	111.423
C2	C1	H8	109.403	C2	C3	C4	114.157
C2	C3	H12	108.118	C2	C3	H13	107.131
C3	C2	O5	122.300	C3	C4	H9	110.566
C3	C4	H10	110.997	C3	C4	H11	110.977
C4	C3	H12	111.177	C4	C3	H13	110.703
H6	C1	H7	110.105	H6	C1	H8	108.947
H7	C1	H8	106.889	H9	C4	H10	108.528
H9	C4	H11	108.331	H10	C4	H11	107.328
H12	C3	H13	105.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	C	0.174
3	C	-0.205
4	C	-0.337
5	O	-0.279
6	H	0.151
7	H	0.124
8	H	0.139
9	H	0.116
10	H	0.125
11	H	0.120
12	H	0.123
13	H	0.132

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

	x	y	z	Total
	-0.177	-2.916	0.033	2.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.430	1.196	-0.168
y	1.196	-35.910	0.044
z	-0.168	0.044	-30.914

Traceless
	x	y	z
x	2.982	1.196	-0.168
y	1.196	-5.238	0.044
z	-0.168	0.044	2.256

Polar
3z²-r²	4.511
x²-y²	5.480
xy	1.196
xz	-0.168
yz	0.044

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

	x	y	z
x	8.470	0.206	-0.044
y	0.206	7.930	-0.001
z	-0.044	-0.001	6.169

<r²> (average value of r²) Å²

<r²>	137.662
(<r²>)^1/2	11.733

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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