CCCBDB calculation results Page

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-232.420990
Energy at 298.15K	-232.429081
Nuclear repulsion energy	174.318592

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3052	18.11
2	A	3038	3030	31.89
3	A	3029	3021	32.89
4	A	3004	2997	18.97
5	A	2972	2965	28.14
6	A	2955	2948	13.12
7	A	2948	2941	13.27
8	A	2930	2922	20.09
9	A	1713	1709	127.55
10	A	1483	1480	8.45
11	A	1476	1472	8.56
12	A	1458	1454	10.52
13	A	1448	1445	20.65
14	A	1432	1429	8.28
15	A	1392	1389	7.21
16	A	1356	1353	33.10
17	A	1331	1328	18.08
18	A	1261	1258	0.03
19	A	1146	1143	79.69
20	A	1104	1101	0.31
21	A	1076	1074	2.09
22	A	972	969	1.58
23	A	936	933	3.36
24	A	908	906	21.19
25	A	741	739	2.68
26	A	724	723	4.36
27	A	569	568	5.90
28	A	462	461	0.17
29	A	389	388	3.74
30	A	242	241	4.66
31	A	189	189	0.21
32	A	104	103	0.06
33	A	48	48	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23947.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 23887.8 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 BLYP/6-311G*

A	B	C
0.31281	0.11705	0.08951

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.903	-0.512	0.031
C2	0.533	0.172	-0.018
C3	-0.693	-0.756	-0.054
C4	-2.038	-0.021	0.044
O5	0.424	1.389	-0.021
H6	2.695	0.226	-0.146
H7	2.059	-0.965	1.024
H8	1.980	-1.327	-0.705
H9	-2.876	-0.730	-0.015
H10	-2.121	0.529	0.991
H11	-2.148	0.711	-0.766
H12	-0.634	-1.345	-0.989
H13	-0.586	-1.505	0.752

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5322	2.6089	3.9719	2.4094	1.0961	1.1026	1.1009	4.7849	4.2666	4.3061	2.8587	2.7749
C2	1.5322		1.5383	2.5793	1.2220	2.1657	2.1694	2.1940	3.5270	2.8621	2.8352	2.1462	2.1577
C3	2.6089	1.5383		1.5361	2.4192	3.5279	2.9627	2.8096	2.1841	2.1877	2.1859	1.1058	1.1050
C4	3.9719	2.5793	1.5361		2.8387	4.7428	4.3170	4.2910	1.0995	1.0987	1.0980	2.1881	2.1932
O5	2.4094	1.2220	2.4192	2.8387		2.5540	3.0507	3.2042	3.9228	2.8711	2.7623	3.0873	3.1609
H6	1.0961	2.1657	3.5279	4.7428	2.5540		1.7861	1.7985	5.6538	4.9573	4.9059	3.7760	3.8156
H7	1.1026	2.1694	2.9627	4.3170	3.0507	1.7861		1.7685	5.0489	4.4395	4.8694	3.3835	2.7127
H8	1.1009	2.1940	2.8096	4.2910	3.2042	1.7985	1.7685		4.9414	4.8110	4.6041	2.6298	2.9561
H9	4.7849	3.5270	2.1841	1.0995	3.9228	5.6538	5.0489	4.9414		1.7805	1.7816	2.5202	2.5366
H10	4.2666	2.8621	2.1877	1.0987	2.8711	4.9573	4.4395	4.8110	1.7805		1.7668	3.1052	2.5598
H11	4.3061	2.8352	2.1859	1.0980	2.7623	4.9059	4.8694	4.6041	1.7816	1.7668		2.5626	3.1072
H12	2.8587	2.1462	1.1058	2.1881	3.0873	3.7760	3.3835	2.6298	2.5202	3.1052	2.5626		1.7486
H13	2.7749	2.1577	1.1050	2.1932	3.1609	3.8156	2.7127	2.9561	2.5366	2.5598	3.1072	1.7486

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	116.352	C1	C2	O5	121.636
C2	C1	H6	109.859	C2	C1	H7	109.772
C2	C1	H8	111.821	C2	C3	C4	114.064
C2	C3	H12	107.394	C2	C3	H13	108.314
C3	C2	O5	122.012	C3	C4	H9	110.837
C3	C4	H10	111.177	C3	C4	H11	111.074
C4	C3	H12	110.779	C4	C3	H13	111.235
H6	C1	H7	108.644	H6	C1	H8	109.891
H7	C1	H8	106.759	H9	C4	H10	108.183
H9	C4	H11	108.341	H10	C4	H11	107.084
H12	C3	H13	104.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.654
2	C	0.289
3	C	-0.460
4	C	-0.579
5	O	-0.266
6	H	0.221
7	H	0.218
8	H	0.209
9	H	0.193
10	H	0.204
11	H	0.208
12	H	0.211
13	H	0.206

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

	x	y	z	Total
	0.197	-2.614	0.031	2.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.016	-1.011	0.154
y	-1.011	-35.523	0.027
z	0.154	0.027	-31.108

Traceless
	x	y	z
x	2.300	-1.011	0.154
y	-1.011	-4.461	0.027
z	0.154	0.027	2.161

Polar
3z²-r²	4.322
x²-y²	4.507
xy	-1.011
xz	0.154
yz	0.027

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

	x	y	z
x	8.552	-0.187	0.040
y	-0.187	7.647	0.002
z	0.040	0.002	5.888

<r²> (average value of r²) Å²

<r²>	140.046
(<r²>)^1/2	11.834

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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