CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-231.091798
Energy at 298.15K	-231.100276
HF Energy	-231.091798
Nuclear repulsion energy	177.327708

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2971	16.99
2	A'	3234	2932	33.66
3	A'	3176	2879	23.65
4	A'	3171	2874	21.61
5	A'	3154	2859	19.30
6	A'	1977	1792	223.60
7	A'	1617	1465	8.48
8	A'	1586	1437	21.12
9	A'	1577	1430	0.24
10	A'	1544	1399	6.42
11	A'	1528	1385	37.11
12	A'	1503	1363	3.87
13	A'	1288	1167	71.63
14	A'	1195	1084	3.45
15	A'	1062	963	1.03
16	A'	1019	924	11.11
17	A'	819	742	0.85
18	A'	635	576	16.23
19	A'	427	387	4.44
20	A'	264	239	5.69
21	A"	3249	2945	39.46
22	A"	3223	2921	19.43
23	A"	3178	2880	10.80
24	A"	1608	1458	6.78
25	A"	1598	1448	8.53
26	A"	1396	1265	0.03
27	A"	1241	1125	0.52
28	A"	1036	939	2.30
29	A"	818	741	2.71
30	A"	517	469	1.25
31	A"	232	210	0.22
32	A"	111	101	0.40
33	A"	19	17	0.04

Unscaled Zero Point Vibrational Energy (zpe) 26139.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 23692.7 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 HF/Def2TZVPP

A	B	C
0.32722	0.12019	0.09231

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.057	1.632	0.000
C2	0.000	0.553	0.000
C3	0.497	-0.878	0.000
C4	-0.610	-1.921	0.000
O5	-1.156	0.820	0.000
H6	0.589	2.605	0.000
H7	1.691	1.532	0.873
H8	1.691	1.532	-0.873
H9	-0.187	-2.918	0.000
H10	-1.241	-1.816	0.873
H11	-1.241	-1.816	-0.873
H12	1.143	-0.999	-0.865
H13	1.143	-0.999	0.865

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5104	2.5719	3.9244	2.3571	1.0791	1.0842	1.0842	4.7168	4.2344	4.2344	2.7711	2.7711
C2	1.5104		1.5149	2.5477	1.1866	2.1344	2.1404	2.1404	3.4757	2.8131	2.8131	2.1129	2.1129
C3	2.5719	1.5149		1.5207	2.3700	3.4839	2.8280	2.8280	2.1512	2.1588	2.1588	1.0865	1.0865
C4	3.9244	2.5477	1.5207		2.7946	4.6813	4.2402	4.2402	1.0833	1.0814	1.0814	2.1615	2.1615
O5	2.3571	1.1866	2.3700	2.7946		2.4958	3.0621	3.0621	3.8616	2.7784	2.7784	3.0571	3.0571
H6	1.0791	2.1344	3.4839	4.6813	2.4958		1.7687	1.7687	5.5766	4.8633	4.8633	3.7473	3.7473
H7	1.0842	2.1404	2.8280	4.2402	3.0621	1.7687		1.7467	4.9082	4.4504	4.7806	3.1190	2.5897
H8	1.0842	2.1404	2.8280	4.2402	3.0621	1.7687	1.7467		4.9082	4.7806	4.4504	2.5897	3.1190
H9	4.7168	3.4757	2.1512	1.0833	3.8616	5.5766	4.9082	4.9082		1.7563	1.7563	2.4898	2.4898
H10	4.2344	2.8131	2.1588	1.0814	2.7784	4.8633	4.4504	4.7806	1.7563		1.7451	3.0610	2.5201
H11	4.2344	2.8131	2.1588	1.0814	2.7784	4.8633	4.7806	4.4504	1.7563	1.7451		2.5201	3.0610
H12	2.7711	2.1129	1.0865	2.1615	3.0571	3.7473	3.1190	2.5897	2.4898	3.0610	2.5201		1.7298
H13	2.7711	2.1129	1.0865	2.1615	3.0571	3.7473	2.5897	3.1190	2.4898	2.5201	3.0610	1.7298

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.458	C1	C2	O5	121.379
C2	C1	H6	109.914	C2	C1	H7	110.085
C2	C1	H8	110.085	C2	C3	C4	114.127
C2	C3	H12	107.479	C2	C3	H13	107.479
C3	C2	O5	122.164	C3	C4	H9	110.274
C3	C4	H10	110.992	C3	C4	H11	110.992
C4	C3	H12	110.906	C4	C3	H13	110.906
H6	C1	H7	109.693	H6	C1	H8	109.693
H7	C1	H8	107.331	H9	C4	H10	108.453
H9	C4	H11	108.453	H10	C4	H11	107.576
H12	C3	H13	105.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	0.342
3	C	-0.078
4	C	-0.150
5	O	-0.424
6	H	0.105
7	H	0.064
8	H	0.064
9	H	0.060
10	H	0.062
11	H	0.062
12	H	0.049
13	H	0.049

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

	x	y	z	Total
	2.978	-0.772	0.000	3.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.526	2.678	0.000
y	2.678	-31.450	0.000
z	0.000	0.000	-30.653

Traceless
	x	y	z
x	-3.475	2.678	0.000
y	2.678	1.139	0.000
z	0.000	0.000	2.336

Polar
3z²-r²	4.671
x²-y²	-3.076
xy	2.678
xz	0.000
yz	0.000

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

	x	y	z
x	7.594	0.301	0.000
y	0.301	7.757	0.000
z	0.000	0.000	5.945

<r²> (average value of r²) Å²

<r²>	136.160
(<r²>)^1/2	11.669

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-231.091799
Energy at 298.15K	-231.100293
HF Energy	-231.091799
Nuclear repulsion energy	177.317791

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2970	17.06
2	A	3248	2944	39.63
3	A	3234	2931	33.71
4	A	3223	2921	19.31
5	A	3177	2880	10.77
6	A	3176	2878	23.26
7	A	3171	2874	21.86
8	A	3153	2858	19.40
9	A	1978	1793	223.82
10	A	1617	1465	8.45
11	A	1609	1458	6.79
12	A	1598	1448	8.53
13	A	1586	1437	21.05
14	A	1577	1430	0.23
15	A	1544	1400	6.32
16	A	1527	1384	37.07
17	A	1503	1363	3.92
18	A	1396	1265	0.03
19	A	1288	1167	71.76
20	A	1241	1125	0.52
21	A	1195	1084	3.46
22	A	1062	963	1.03
23	A	1037	940	2.30
24	A	1019	923	11.21
25	A	818	742	0.85
26	A	818	741	2.72
27	A	635	575	16.20
28	A	517	469	1.25
29	A	427	387	4.43
30	A	264	239	5.70
31	A	233	211	0.22
32	A	113	103	0.40
33	A	25	23	0.04

Unscaled Zero Point Vibrational Energy (zpe) 26142.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 23695.1 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 HF/Def2TZVPP

A	B	C
0.32713	0.12018	0.09230

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.881	-0.494	0.000
C2	-0.527	0.164	-0.000
C3	0.683	-0.742	-0.000
C4	2.018	-0.012	0.000
O5	-0.424	1.348	-0.000
H6	-2.658	0.253	-0.000
H7	-1.982	-1.129	-0.873
H8	-1.983	-1.128	0.874
H9	2.837	-0.721	-0.000
H10	2.113	0.620	-0.871
H11	2.113	0.620	0.871
H12	0.597	-1.395	0.864
H13	0.597	-1.395	-0.864

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5055	2.5759	3.9282	2.3483	1.0786	1.0836	1.0836	4.7230	4.2369	4.2369	2.7738	2.7740
C2	1.5055		1.5121	2.5510	1.1878	2.1333	2.1334	2.1333	3.4784	2.8172	2.8173	2.1072	2.1072
C3	2.5759	1.5121		1.5210	2.3652	3.4867	2.8315	2.8318	2.1537	2.1583	2.1584	1.0863	1.0863
C4	3.9282	2.5510	1.5210		2.7955	4.6838	4.2438	4.2438	1.0830	1.0808	1.0808	2.1627	2.1627
O5	2.3483	1.1878	2.3652	2.7955		2.4878	3.0530	3.0525	3.8621	2.7799	2.7800	3.0513	3.0514
H6	1.0786	2.1333	3.4867	4.6838	2.4878		1.7682	1.7682	5.5810	4.8642	4.8644	3.7493	3.7493
H7	1.0836	2.1334	2.8315	4.2438	3.0530	1.7682		1.7463	4.9146	4.4532	4.7825	3.1207	2.5929
H8	1.0836	2.1333	2.8318	4.2438	3.0525	1.7682	1.7463		4.9149	4.7826	4.4529	2.5930	3.1214
H9	4.7230	3.4784	2.1537	1.0830	3.8621	5.5810	4.9146	4.9149		1.7554	1.7554	2.4939	2.4937
H10	4.2369	2.8172	2.1583	1.0808	2.7799	4.8642	4.4532	4.7826	1.7554		1.7427	3.0611	2.5218
H11	4.2369	2.8173	2.1584	1.0808	2.7800	4.8644	4.7825	4.4529	1.7554	1.7427		2.5216	3.0611
H12	2.7738	2.1072	1.0863	2.1627	3.0513	3.7493	3.1207	2.5930	2.4939	3.0611	2.5216		1.7279
H13	2.7740	2.1072	1.0863	2.1627	3.0514	3.7493	2.5929	3.1214	2.4937	2.5218	3.0611	1.7279

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	117.219	C1	C2	O5	120.903
C2	C1	H6	110.188	C2	C1	H7	109.900
C2	C1	H8	109.897	C2	C3	C4	114.505
C2	C3	H12	107.241	C2	C3	H13	107.241
C3	C2	O5	121.878	C3	C4	H9	110.469
C3	C4	H10	110.976	C3	C4	H11	110.976
C4	C3	H12	110.993	C4	C3	H13	110.994
H6	C1	H7	109.721	H6	C1	H8	109.717
H7	C1	H8	107.373	H9	C4	H10	108.432
H9	C4	H11	108.431	H10	C4	H11	107.448
H12	C3	H13	105.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	0.342
3	C	-0.078
4	C	-0.150
5	O	-0.424
6	H	0.105
7	H	0.064
8	H	0.064
9	H	0.060
10	H	0.062
11	H	0.062
12	H	0.049
13	H	0.049

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

	x	y	z	Total
	-0.197	-3.069	0.000	3.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.162	1.239	-0.000
y	1.239	-35.819	0.001
z	-0.000	0.001	-30.653

Traceless
	x	y	z
x	3.074	1.239	-0.000
y	1.239	-5.411	0.001
z	-0.000	0.001	2.337

Polar
3z²-r²	4.674
x²-y²	5.657
xy	1.239
xz	-0.000
yz	0.001

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

	x	y	z
x	7.922	0.193	0.000
y	0.193	7.431	-0.000
z	0.000	-0.000	5.946

<r²> (average value of r²) Å²

<r²>	136.175
(<r²>)^1/2	11.669

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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