CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-231.074838
Energy at 298.15K	-231.083100
Nuclear repulsion energy	176.017753

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3048	7.48
2	A	3165	3028	16.17
3	A	3163	3026	17.17
4	A	3133	2997	6.20
5	A	3092	2958	4.40
6	A	3087	2953	15.74
7	A	3070	2937	4.70
8	A	3057	2925	10.26
9	A	1768	1692	73.06
10	A	1560	1493	10.04
11	A	1550	1483	10.56
12	A	1538	1472	16.36
13	A	1515	1449	22.97
14	A	1498	1433	10.98
15	A	1462	1399	16.64
16	A	1425	1363	43.10
17	A	1374	1315	29.03
18	A	1319	1262	0.01
19	A	1200	1148	83.46
20	A	1160	1110	0.38
21	A	1123	1075	5.78
22	A	1018	974	3.71
23	A	995	951	8.01
24	A	956	915	9.88
25	A	780	746	4.61
26	A	763	730	2.58
27	A	587	562	5.18
28	A	493	471	0.69
29	A	406	388	6.07
30	A	263	251	5.53
31	A	168	161	0.50
32	A	114	109	0.11
33	A	45	43	0.29

Unscaled Zero Point Vibrational Energy (zpe) 25016.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23933.1 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 B1B95/3-21G

A	B	C
0.31208	0.12232	0.09240

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.886	-0.484	0.006
C2	-0.519	0.170	-0.003
C3	0.660	-0.788	-0.010
C4	1.987	-0.031	0.009
O5	-0.361	1.391	-0.004
H6	-2.660	0.283	-0.017
H7	-1.993	-1.146	-0.860
H8	-2.002	-1.096	0.907
H9	2.833	-0.721	-0.033
H10	2.041	0.652	-0.843
H11	2.065	0.573	0.916
H12	0.569	-1.456	0.856
H13	0.579	-1.423	-0.902

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5157	2.5645	3.9002	2.4178	1.0900	1.0951	1.0954	4.7257	4.1755	4.1904	2.7742	2.7899
C2	1.5157		1.5196	2.5149	1.2309	2.1440	2.1544	2.1518	3.4692	2.7372	2.7723	2.1374	2.1341
C3	2.5645	1.5196		1.5280	2.4058	3.4887	2.8092	2.8324	2.1743	2.1612	2.1638	1.0978	1.0982
C4	3.9002	2.5149	1.5280		2.7449	4.6584	4.2245	4.2257	1.0924	1.0922	1.0923	2.1818	2.1799
O5	2.4178	1.2309	2.4058	2.7449		2.5531	3.1364	3.1164	3.8290	2.6489	2.7204	3.1163	3.0996
H6	1.0900	2.1440	3.4887	4.6584	2.5531		1.7878	1.7863	5.5845	4.7875	4.8256	3.7705	3.7663
H7	1.0951	2.1544	2.8092	4.2245	3.1364	1.7878		1.7676	4.9156	4.4171	4.7519	3.0993	2.5876
H8	1.0954	2.1518	2.8324	4.2257	3.1164	1.7863	1.7676		4.9397	4.7393	4.3960	2.5966	3.1687
H9	4.7257	3.4692	2.1743	1.0924	3.8290	5.5845	4.9156	4.9397		1.7798	1.7783	2.5406	2.5163
H10	4.1755	2.7372	2.1612	1.0922	2.6489	4.7875	4.4171	4.7393	1.7798		1.7603	3.0810	2.5387
H11	4.1904	2.7723	2.1638	1.0923	2.7204	4.8256	4.7519	4.3960	1.7783	1.7603		2.5214	3.0817
H12	2.7742	2.1374	1.0978	2.1818	3.1163	3.7705	3.0993	2.5966	2.5406	3.0810	2.5214		1.7581
H13	2.7899	2.1341	1.0982	2.1799	3.0996	3.7663	2.5876	3.1687	2.5163	2.5387	3.0817	1.7581

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	115.317	C1	C2	O5	123.016
C2	C1	H6	109.646	C2	C1	H7	110.171
C2	C1	H8	109.948	C2	C3	C4	111.220
C2	C3	H12	108.421	C2	C3	H13	108.144
C3	C2	O5	121.666	C3	C4	H9	111.050
C3	C4	H10	110.023	C3	C4	H11	110.224
C4	C3	H12	111.332	C4	C3	H13	111.153
H6	C1	H7	109.807	H6	C1	H8	109.642
H7	C1	H8	107.599	H9	C4	H10	109.113
H9	C4	H11	108.968	H10	C4	H11	107.378
H12	C3	H13	106.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.680
2	C	0.420
3	C	-0.528
4	C	-0.590
5	O	-0.437
6	H	0.243
7	H	0.230
8	H	0.231
9	H	0.201
10	H	0.224
11	H	0.222
12	H	0.232
13	H	0.233

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

	x	y	z	Total
	-0.360	-2.600	0.006	2.625
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.737	1.022	-0.027
y	1.022	-34.535	0.008
z	-0.027	0.008	-30.438

Traceless
	x	y	z
x	2.749	1.022	-0.027
y	1.022	-4.447	0.008
z	-0.027	0.008	1.698

Polar
3z²-r²	3.396
x²-y²	4.798
xy	1.022
xz	-0.027
yz	0.008

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

	x	y	z
x	6.799	0.160	-0.007
y	0.160	6.499	0.003
z	-0.007	0.003	4.913

<r²> (average value of r²) Å²

<r²>	135.679
(<r²>)^1/2	11.648

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

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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