CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVDZ

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 B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-232.396721
Energy at 298.15K	-232.404899
Nuclear repulsion energy	175.878016

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3065	7.11
2	A	3149	3039	16.62
3	A	3144	3034	18.29
4	A	3124	3014	7.18
5	A	3063	2956	8.91
6	A	3059	2952	21.00
7	A	3047	2940	7.61
8	A	3027	2921	17.39
9	A	1821	1757	148.49
10	A	1470	1419	10.12
11	A	1461	1409	7.95
12	A	1446	1395	10.01
13	A	1434	1384	20.60
14	A	1421	1371	0.17
15	A	1393	1345	8.73
16	A	1378	1330	57.40
17	A	1349	1302	12.30
18	A	1269	1224	0.00
19	A	1187	1145	66.21
20	A	1116	1076	0.37
21	A	1106	1067	0.59
22	A	1011	975	4.94
23	A	939	906	5.43
24	A	934	902	7.36
25	A	773	746	3.35
26	A	747	721	3.00
27	A	591	571	8.69
28	A	475	459	0.09
29	A	401	387	4.13
30	A	248	239	5.12
31	A	199	192	0.15
32	A	106	102	0.02
33	A	28	27	0.16

Unscaled Zero Point Vibrational Energy (zpe) 24544.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23685.1 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 B3PW91/cc-pVDZ

A	B	C
0.31848	0.11990	0.09158

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.886	-0.498	0.017
C2	0.526	0.167	-0.010
C3	-0.681	-0.755	-0.029
C4	-2.011	-0.022	0.024
O5	0.407	1.375	-0.012
H6	2.674	0.260	-0.070
H7	2.014	-1.050	0.963
H8	1.981	-1.235	-0.797
H9	-2.852	-0.732	-0.007
H10	-2.096	0.575	0.945
H11	-2.111	0.674	-0.821
H12	-0.603	-1.378	-0.940
H13	-0.577	-1.470	0.807

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5137	2.5799	3.9260	2.3867	1.0971	1.1028	1.1018	4.7437	4.2268	4.2482	2.8082	2.7628
C2	1.5137		1.5191	2.5450	1.2138	2.1507	2.1544	2.1681	3.4959	2.8201	2.8052	2.1285	2.1365
C3	2.5799	1.5191		1.5196	2.3917	3.5054	2.8872	2.8112	2.1714	2.1721	2.1707	1.1063	1.1058
C4	3.9260	2.5450	1.5196		2.7934	4.6950	4.2594	4.2521	1.1003	1.1001	1.0997	2.1796	2.1833
O5	2.3867	1.2138	2.3917	2.7934		2.5273	3.0684	3.1473	3.8807	2.7965	2.7361	3.0763	3.1199
H6	1.0971	2.1507	3.5054	4.6950	2.5273		1.7939	1.8011	5.6149	4.8870	4.8612	3.7661	3.7856
H7	1.1028	2.1544	2.8872	4.2594	3.0684	1.7939		1.7695	4.9724	4.4198	4.8135	3.2528	2.6294
H8	1.1018	2.1681	2.8112	4.2521	3.1473	1.8011	1.7695		4.9226	4.7880	4.5148	2.5919	3.0278
H9	4.7437	3.4959	2.1714	1.1003	3.8807	5.6149	4.9724	4.9226		1.7842	1.7851	2.5189	2.5272
H10	4.2268	2.8201	2.1721	1.1001	2.7965	4.8870	4.4198	4.7880	1.7842		1.7684	3.0973	2.5510
H11	4.2482	2.8052	2.1707	1.0997	2.7361	4.8612	4.8135	4.5148	1.7851	1.7684		2.5490	3.0985
H12	2.8082	2.1285	1.1063	2.1796	3.0763	3.7661	3.2528	2.5919	2.5189	3.0973	2.5490		1.7499
H13	2.7628	2.1365	1.1058	2.1833	3.1199	3.7856	2.6294	3.0278	2.5272	2.5510	3.0985	1.7499

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	116.564	C1	C2	O5	121.714
C2	C1	H6	109.900	C2	C1	H7	109.860
C2	C1	H8	111.000	C2	C3	C4	113.756
C2	C3	H12	107.284	C2	C3	H13	107.928
C3	C2	O5	121.722	C3	C4	H9	110.943
C3	C4	H10	111.012	C3	C4	H11	110.917
C4	C3	H12	111.232	C4	C3	H13	111.556
H6	C1	H7	109.265	H6	C1	H8	109.989
H7	C1	H8	106.766	H9	C4	H10	108.359
H9	C4	H11	108.465	H10	C4	H11	107.007
H12	C3	H13	104.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	C	0.018
3	C	-0.125
4	C	-0.064
5	O	-0.216
6	H	0.060
7	H	0.067
8	H	0.059
9	H	0.036
10	H	0.054
11	H	0.056
12	H	0.060
13	H	0.054

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

	x	y	z	Total
	0.220	-2.636	0.020	2.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.841	-1.093	0.093
y	-1.093	-34.435	0.018
z	0.093	0.018	-30.306

Traceless
	x	y	z
x	2.530	-1.093	0.093
y	-1.093	-4.361	0.018
z	0.093	0.018	1.832

Polar
3z²-r²	3.663
x²-y²	4.594
xy	-1.093
xz	0.093
yz	0.018

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

	x	y	z
x	7.951	-0.195	0.013
y	-0.195	7.195	0.005
z	0.013	0.005	5.582

<r²> (average value of r²) Å²

<r²>	136.841
(<r²>)^1/2	11.698

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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