CCCBDB calculation results Page

using model chemistry: BLYP/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-232.369444
Energy at 298.15K	-232.377481
Nuclear repulsion energy	174.125911

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3061	12.68
2	A	3060	3036	25.79
3	A	3054	3030	24.78
4	A	3023	3000	14.12
5	A	2986	2963	23.81
6	A	2968	2945	9.04
7	A	2965	2942	12.47
8	A	2941	2918	18.02
9	A	1728	1714	113.36
10	A	1477	1466	6.19
11	A	1471	1460	4.69
12	A	1455	1444	8.04
13	A	1444	1432	14.73
14	A	1428	1417	3.31
15	A	1389	1378	3.29
16	A	1353	1342	26.89
17	A	1330	1320	14.58
18	A	1252	1243	0.06
19	A	1150	1141	82.69
20	A	1099	1091	0.23
21	A	1076	1068	1.51
22	A	971	963	1.69
23	A	927	920	3.84
24	A	907	900	16.29
25	A	738	733	2.75
26	A	729	724	3.40
27	A	566	562	6.33
28	A	457	454	0.01
29	A	389	386	3.84
30	A	241	239	4.91
31	A	189	188	0.19
32	A	103	102	0.01
33	A	31	31	0.16

Unscaled Zero Point Vibrational Energy (zpe) 23989.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 23805.1 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 BLYP/6-31G**

A	B	C
0.31205	0.11714	0.08942

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.909	-0.506	-0.000
C2	-0.532	0.169	-0.000
C3	0.691	-0.764	0.000
C4	2.037	-0.021	-0.000
O5	-0.415	1.392	0.000
H6	-2.697	0.258	-0.000
H7	-2.023	-1.155	-0.885
H8	-2.024	-1.154	0.885
H9	2.876	-0.734	0.000
H10	2.129	0.625	-0.886
H11	2.128	0.626	0.885
H12	0.605	-1.434	0.877
H13	0.605	-1.435	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5328	2.6122	3.9751	2.4152	1.0976	1.1034	1.1034	4.7900	4.2850	4.2849	2.8191	2.8189
C2	1.5328		1.5381	2.5760	1.2291	2.1664	2.1814	2.1814	3.5256	2.8411	2.8409	2.1520	2.1521
C3	2.6122	1.5381		1.5373	2.4233	3.5384	2.8816	2.8816	2.1853	2.1865	2.1864	1.1070	1.1070
C4	3.9751	2.5760	1.5373		2.8301	4.7418	4.3074	4.3075	1.1008	1.1000	1.1000	2.1949	2.1950
O5	2.4152	1.2291	2.4233	2.8301		2.5480	3.1396	3.1394	3.9180	2.8005	2.7999	3.1302	3.1307
H6	1.0976	2.1664	3.5384	4.7418	2.5480		1.7979	1.7978	5.6602	4.9195	4.9194	3.8121	3.8121
H7	1.1034	2.1814	2.8816	4.3074	3.1396	1.7979		1.7704	4.9966	4.5173	4.8518	3.1764	2.6429
H8	1.1034	2.1814	2.8816	4.3075	3.1394	1.7978	1.7704		4.9966	4.8520	4.5175	2.6430	3.1760
H9	4.7900	3.5256	2.1853	1.1008	3.9180	5.6602	4.9966	4.9966		1.7859	1.7858	2.5335	2.5337
H10	4.2850	2.8411	2.1865	1.1000	2.8005	4.9195	4.5173	4.8520	1.7859		1.7704	3.1096	2.5627
H11	4.2849	2.8409	2.1864	1.1000	2.7999	4.9194	4.8518	4.5175	1.7858	1.7704		2.5624	3.1096
H12	2.8191	2.1520	1.1070	2.1949	3.1302	3.8121	3.1764	2.6430	2.5335	3.1096	2.5624		1.7528
H13	2.8189	2.1521	1.1070	2.1950	3.1307	3.8121	2.6429	3.1760	2.5337	2.5627	3.1096	1.7528

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	116.563	C1	C2	O5	121.575
C2	C1	H6	109.784	C2	C1	H7	110.625
C2	C1	H8	110.620	C2	C3	C4	113.778
C2	C3	H12	107.778	C2	C3	H13	107.791
C3	C2	O5	121.862	C3	C4	H9	110.774
C3	C4	H10	110.914	C3	C4	H11	110.909
C4	C3	H12	111.162	C4	C3	H13	111.169
H6	C1	H7	109.535	H6	C1	H8	109.533
H7	C1	H8	106.689	H9	C4	H10	108.481
H9	C4	H11	108.470	H10	C4	H11	107.171
H12	C3	H13	104.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	0.405
3	C	-0.222
4	C	-0.272
5	O	-0.411
6	H	0.121
7	H	0.113
8	H	0.113
9	H	0.082
10	H	0.108
11	H	0.108
12	H	0.102
13	H	0.102

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

	x	y	z	Total
	-0.206	-2.571	0.000	2.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.930	1.132	0.000
y	1.132	-34.581	-0.000
z	0.000	-0.000	-30.442

Traceless
	x	y	z
x	2.581	1.132	0.000
y	1.132	-4.395	-0.000
z	0.000	-0.000	1.814

Polar
3z²-r²	3.628
x²-y²	4.651
xy	1.132
xz	0.000
yz	-0.000

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

	x	y	z
x	7.888	0.139	0.001
y	0.139	7.225	-0.000
z	0.001	-0.000	5.496

<r²> (average value of r²) Å²

<r²>	139.540
(<r²>)^1/2	11.813

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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