CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/3-21G*

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

Geometric Data calculated at BLYP/3-21G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-231.085601
Energy at 298.15K	-231.093680
Nuclear repulsion energy	173.580157

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3059	12.66
2	A	3058	3038	25.05
3	A	3055	3035	21.02
4	A	3022	3002	11.53
5	A	2993	2974	19.76
6	A	2978	2959	7.03
7	A	2974	2954	7.78
8	A	2955	2936	12.91
9	A	1667	1656	58.47
10	A	1528	1518	7.71
11	A	1527	1517	7.05
12	A	1509	1499	12.05
13	A	1487	1477	19.39
14	A	1472	1462	10.26
15	A	1430	1420	9.06
16	A	1386	1377	29.75
17	A	1329	1320	16.20
18	A	1289	1281	0.01
19	A	1146	1138	83.79
20	A	1128	1121	0.21
21	A	1088	1081	6.64
22	A	974	968	0.83
23	A	969	963	6.04
24	A	904	898	21.72
25	A	762	757	3.49
26	A	716	712	3.58
27	A	560	556	3.37
28	A	476	473	0.73
29	A	394	391	5.11
30	A	249	248	5.44
31	A	167	166	0.13
32	A	105	105	0.13
33	A	37	37	0.21

Unscaled Zero Point Vibrational Energy (zpe) 24206.0 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 24048.6 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/3-21G*

A	B	C
0.30349	0.11837	0.08947

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.911	-0.503	-0.000
C2	-0.529	0.176	-0.000
C3	0.676	-0.790	-0.000
C4	2.024	-0.030	0.000
O5	-0.384	1.413	0.000
H6	-2.697	0.264	-0.004
H7	-2.017	-1.151	-0.888
H8	-2.019	-1.144	0.893
H9	2.870	-0.735	0.001
H10	2.097	0.616	-0.889
H11	2.096	0.618	0.887
H12	0.590	-1.448	0.886
H13	0.591	-1.449	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5397	2.6025	3.9637	2.4508	1.0987	1.1044	1.1044	4.7870	4.2553	4.2545	2.8169	2.8170
C2	1.5397		1.5440	2.5618	1.2460	2.1696	2.1822	2.1818	3.5194	2.8073	2.8061	2.1625	2.1626
C3	2.6025	1.5440		1.5481	2.4444	3.5335	2.8581	2.8610	2.1954	2.1879	2.1878	1.1071	1.1070
C4	3.9637	2.5618	1.5481		2.8072	4.7304	4.2868	4.2883	1.1014	1.1010	1.1009	2.2030	2.2030
O5	2.4508	1.2460	2.4444	2.8072		2.5829	3.1672	3.1644	3.8991	2.7530	2.7510	3.1501	3.1503
H6	1.0987	2.1696	3.5335	4.7304	2.5829		1.8023	1.8020	5.6563	4.8877	4.8878	3.8121	3.8105
H7	1.1044	2.1822	2.8581	4.2868	3.1672	1.8023		1.7814	4.9848	4.4773	4.8163	3.1676	2.6243
H8	1.1044	2.1818	2.8610	4.2883	3.1644	1.8020	1.7814		4.9871	4.8184	4.4766	2.6274	3.1728
H9	4.7870	3.5194	2.1954	1.1014	3.8991	5.6563	4.9848	4.9871		1.7931	1.7931	2.5474	2.5482
H10	4.2553	2.8073	2.1879	1.1010	2.7530	4.8877	4.4773	4.8184	1.7931		1.7759	3.1114	2.5561
H11	4.2545	2.8061	2.1878	1.1009	2.7510	4.8878	4.8163	4.4766	1.7931	1.7759		2.5567	3.1114
H12	2.8169	2.1625	1.1071	2.2030	3.1501	3.8121	3.1676	2.6274	2.5474	3.1114	2.5567		1.7711
H13	2.8170	2.1626	1.1070	2.2030	3.1503	3.8105	2.6243	3.1728	2.5482	2.5561	3.1114	1.7711

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	115.118	C1	C2	O5	122.883
C2	C1	H6	109.497	C2	C1	H7	110.149
C2	C1	H8	110.117	C2	C3	C4	111.890
C2	C3	H12	108.189	C2	C3	H13	108.196
C3	C2	O5	121.999	C3	C4	H9	110.787
C3	C4	H10	110.218	C3	C4	H11	110.213
C4	C3	H12	111.047	C4	C3	H13	111.052
H6	C1	H7	109.785	H6	C1	H8	109.759
H7	C1	H8	107.510	H9	C4	H10	109.011
H9	C4	H11	109.017	H10	C4	H11	107.520
H12	C3	H13	106.242

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.593
2	C	0.399
3	C	-0.442
4	C	-0.506
5	O	-0.403
6	H	0.207
7	H	0.199
8	H	0.199
9	H	0.169
10	H	0.190
11	H	0.190
12	H	0.196
13	H	0.196

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

	x	y	z	Total
	-0.291	-2.411	0.001	2.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.184	1.008	-0.002
y	1.008	-34.560	-0.001
z	-0.002	-0.001	-30.660

Traceless
	x	y	z
x	2.425	1.008	-0.002
y	1.008	-4.137	-0.001
z	-0.002	-0.001	1.712

Polar
3z²-r²	3.424
x²-y²	4.375
xy	1.008
xz	-0.002
yz	-0.001

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

	x	y	z
x	7.199	0.151	-0.000
y	0.151	6.674	0.001
z	-0.000	0.001	5.010

<r²> (average value of r²) Å²

<r²>	139.469
(<r²>)^1/2	11.810

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

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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