CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-232.364618
Energy at 298.15K	-232.372872
Nuclear repulsion energy	176.471139

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3062	6.93
2	A	3160	3037	17.17
3	A	3157	3035	17.71
4	A	3134	3012	7.09
5	A	3076	2956	8.79
6	A	3071	2952	20.34
7	A	3056	2938	7.69
8	A	3040	2922	17.10
9	A	1833	1762	147.35
10	A	1470	1413	10.58
11	A	1463	1406	7.36
12	A	1442	1386	10.12
13	A	1432	1377	19.07
14	A	1419	1364	0.14
15	A	1394	1340	13.20
16	A	1380	1326	57.22
17	A	1345	1293	11.46
18	A	1264	1215	0.00
19	A	1189	1143	62.34
20	A	1114	1071	0.24
21	A	1111	1068	0.50
22	A	1011	972	4.64
23	A	936	900	6.13
24	A	933	897	4.94
25	A	778	748	3.07
26	A	745	716	2.93
27	A	591	568	9.32
28	A	472	454	0.03
29	A	398	383	4.51
30	A	255	245	4.61
31	A	231	222	0.17
32	A	111	107	0.00
33	A	36	35	0.16

Unscaled Zero Point Vibrational Energy (zpe) 24616.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23661.5 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 B1B95/cc-pVDZ

A	B	C
0.32100	0.12099	0.09237

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.885	-0.486	0.000
C2	-0.523	0.164	-0.000
C3	0.677	-0.761	-0.001
C4	1.999	-0.022	0.001
O5	-0.391	1.368	-0.000
H6	-2.663	0.283	-0.003
H7	-2.000	-1.136	-0.880
H8	-2.002	-1.128	0.886
H9	2.844	-0.724	0.001
H10	2.085	0.626	-0.881
H11	2.083	0.625	0.883
H12	0.585	-1.430	0.872
H13	0.586	-1.428	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5090	2.5759	3.9114	2.3812	1.0948	1.1000	1.1000	4.7345	4.2153	4.2140	2.7836	2.7850
C2	1.5090		1.5147	2.5289	1.2117	2.1440	2.1552	2.1547	3.4817	2.7906	2.7901	2.1281	2.1281
C3	2.5759	1.5147		1.5150	2.3822	3.4995	2.8423	2.8452	2.1677	2.1639	2.1638	1.1036	1.1035
C4	3.9114	2.5289	1.5150		2.7653	4.6727	4.2439	4.2445	1.0979	1.0977	1.0977	2.1777	2.1777
O5	2.3812	1.2117	2.3822	2.7653		2.5183	3.1038	3.1006	3.8524	2.7302	2.7303	3.0895	3.0889
H6	1.0948	2.1440	3.4995	4.6727	2.5183		1.7948	1.7945	5.5987	4.8406	4.8409	3.7752	3.7745
H7	1.1000	2.1552	2.8423	4.2439	3.1038	1.7948		1.7657	4.9408	4.4487	4.7837	3.1366	2.6025
H8	1.1000	2.1547	2.8452	4.2445	3.1006	1.7945	1.7657		4.9426	4.7853	4.4455	2.6042	3.1442
H9	4.7345	3.4817	2.1677	1.0979	3.8524	5.5987	4.9408	4.9426		1.7822	1.7822	2.5224	2.5227
H10	4.2153	2.7906	2.1639	1.0977	2.7302	4.8406	4.4487	4.7853	1.7822		1.7637	3.0905	2.5436
H11	4.2140	2.7901	2.1638	1.0977	2.7303	4.8409	4.7837	4.4455	1.7822	1.7637		2.5436	3.0905
H12	2.7836	2.1281	1.1036	2.1777	3.0895	3.7752	3.1366	2.6042	2.5224	3.0905	2.5436		1.7471
H13	2.7850	2.1281	1.1035	2.1777	3.0889	3.7745	2.6025	3.1442	2.5227	2.5436	3.0905	1.7471

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	116.842	C1	C2	O5	121.759
C2	C1	H6	109.838	C2	C1	H7	110.415
C2	C1	H8	110.372	C2	C3	C4	113.166
C2	C3	H12	107.704	C2	C3	H13	107.710
C3	C2	O5	121.399	C3	C4	H9	111.109
C3	C4	H10	110.818	C3	C4	H11	110.812
C4	C3	H12	111.566	C4	C3	H13	111.569
H6	C1	H7	109.720	H6	C1	H8	109.694
H7	C1	H8	106.753	H9	C4	H10	108.527
H9	C4	H11	108.528	H10	C4	H11	106.910
H12	C3	H13	104.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	C	0.002
3	C	-0.101
4	C	-0.028
5	O	-0.210
6	H	0.048
7	H	0.052
8	H	0.052
9	H	0.024
10	H	0.044
11	H	0.044
12	H	0.045
13	H	0.045

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

	x	y	z	Total
	-0.254	-2.606	0.001	2.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.885	1.043	-0.003
y	1.043	-34.401	0.000
z	-0.003	0.000	-30.326

Traceless
	x	y	z
x	2.478	1.043	-0.003
y	1.043	-4.295	0.000
z	-0.003	0.000	1.817

Polar
3z²-r²	3.634
x²-y²	4.516
xy	1.043
xz	-0.003
yz	0.000

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

	x	y	z
x	7.935	0.199	-0.000
y	0.199	7.183	-0.000
z	-0.000	-0.000	5.561

<r²> (average value of r²) Å²

<r²>	135.874
(<r²>)^1/2	11.657

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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