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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-232.414289
Energy at 298.15K
HF Energy	-232.414289
Nuclear repulsion energy	175.996006

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3045	8.66
2	A'	3163	3013	21.96
3	A'	3080	2934	25.06
4	A'	3069	2923	10.86
5	A'	3053	2908	16.79
6	A'	1839	1752	178.95
7	A'	1503	1431	10.70
8	A'	1473	1403	21.00
9	A'	1455	1386	4.64
10	A'	1425	1358	9.61
11	A'	1405	1338	62.78
12	A'	1381	1316	8.99
13	A'	1202	1145	63.75
14	A'	1118	1065	1.20
15	A'	1016	968	4.26
16	A'	955	910	7.40
17	A'	777	740	2.92
18	A'	596	568	8.55
19	A'	410	391	3.56
20	A'	248	236	5.61
21	A"	3169	3018	22.43
22	A"	3141	2993	9.77
23	A"	3091	2945	8.62
24	A"	1498	1427	10.29
25	A"	1483	1413	13.07
26	A"	1284	1223	0.07
27	A"	1131	1077	0.17
28	A"	948	903	4.02
29	A"	745	710	3.16
30	A"	463	441	0.05
31	A"	168	160	0.15
32	A"	43i	41i	0.17
33	A"	133i	126i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 24655.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 23486.5 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 wB97X-D/cc-pVDZ

A	B	C
0.31879	0.11974	0.09145

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.066	1.635	0.000
C2	0.000	0.554	0.000
C3	0.505	-0.882	0.000
C4	-0.606	-1.924	0.000
O5	-1.181	0.823	0.000
H6	0.594	2.619	0.000
H7	1.708	1.535	0.881
H8	1.708	1.535	-0.881
H9	-0.182	-2.933	0.000
H10	-1.244	-1.815	0.881
H11	-1.244	-1.815	-0.881
H12	1.160	-1.004	-0.873
H13	1.160	-1.004	0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5180	2.5787	3.9329	2.3892	1.0907	1.0953	1.0953	4.7354	4.2446	4.2446	2.7812	2.7812
C2	1.5180		1.5224	2.5518	1.2111	2.1485	2.1576	2.1576	3.4917	2.8175	2.8175	2.1295	2.1295
C3	2.5787	1.5224		1.5242	2.3976	3.5019	2.8394	2.8394	2.1631	2.1695	2.1695	1.0981	1.0981
C4	3.9329	2.5518	1.5242		2.8064	4.6994	4.2543	4.2543	1.0937	1.0928	1.0928	2.1751	2.1751
O5	2.3892	1.2111	2.3976	2.8064		2.5258	3.1035	3.1035	3.8856	2.7818	2.7818	3.0948	3.0948
H6	1.0907	2.1485	3.5019	4.6994	2.5258		1.7869	1.7869	5.6057	4.8804	4.8804	3.7690	3.7690
H7	1.0953	2.1576	2.8394	4.2543	3.1035	1.7869		1.7624	4.9302	4.4649	4.8001	3.1336	2.5966
H8	1.0953	2.1576	2.8394	4.2543	3.1035	1.7869	1.7624		4.9302	4.8001	4.4649	2.5966	3.1336
H9	4.7354	3.4917	2.1631	1.0937	3.8856	5.6057	4.9302	4.9302		1.7750	1.7750	2.5072	2.5072
H10	4.2446	2.8175	2.1695	1.0928	2.7818	4.8804	4.4649	4.8001	1.7750		1.7621	3.0845	2.5372
H11	4.2446	2.8175	2.1695	1.0928	2.7818	4.8804	4.8001	4.4649	1.7750	1.7621		2.5372	3.0845
H12	2.7812	2.1295	1.0981	2.1751	3.0948	3.7690	3.1336	2.5966	2.5072	3.0845	2.5372		1.7461
H13	2.7812	2.1295	1.0981	2.1751	3.0948	3.7690	2.5966	3.1336	2.5072	2.5372	3.0845	1.7461

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	116.025	C1	C2	O5	121.795
C2	C1	H6	109.813	C2	C1	H7	110.264
C2	C1	H8	110.264	C2	C3	C4	113.777
C2	C3	H12	107.612	C2	C3	H13	107.612
C3	C2	O5	122.180	C3	C4	H9	110.355
C3	C4	H10	110.919	C3	C4	H11	110.919
C4	C3	H12	111.043	C4	C3	H13	111.043
H6	C1	H7	109.663	H6	C1	H8	109.663
H7	C1	H8	107.134	H9	C4	H10	108.547
H9	C4	H11	108.547	H10	C4	H11	107.456
H12	C3	H13	105.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	0.349
3	C	-0.195
4	C	-0.577
5	O	-0.425
6	H	0.196
7	H	0.174
8	H	0.174
9	H	0.154
10	H	0.175
11	H	0.175
12	H	0.170
13	H	0.170

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

	x	y	z	Total
	2.992	-0.737	0.000	3.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.403	2.703	0.000
y	2.703	-31.226	0.000
z	0.000	0.000	-30.669

Traceless
	x	y	z
x	-3.455	2.703	0.000
y	2.703	1.310	0.000
z	0.000	0.000	2.146

Polar
3z²-r²	4.291
x²-y²	-3.177
xy	2.703
xz	0.000
yz	0.000

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

	x	y	z
x	8.069	0.209	0.000
y	0.209	8.017	0.000
z	0.000	0.000	5.992

<r²> (average value of r²) Å²

<r²>	137.207
(<r²>)^1/2	11.714

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-232.414351
Energy at 298.15K
HF Energy	-232.414351
Nuclear repulsion energy	176.005757

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3044	8.60
2	A	3168	3018	22.28
3	A	3163	3013	22.20
4	A	3141	2993	9.61
5	A	3090	2944	8.64
6	A	3080	2934	24.50
7	A	3069	2923	10.06
8	A	3052	2908	16.85
9	A	1840	1753	178.34
10	A	1506	1435	9.88
11	A	1502	1431	10.73
12	A	1488	1418	13.45
13	A	1471	1402	23.15
14	A	1458	1389	1.47
15	A	1431	1363	9.69
16	A	1409	1342	62.32
17	A	1385	1319	10.87
18	A	1291	1230	0.07
19	A	1203	1146	63.72
20	A	1137	1083	0.15
21	A	1120	1067	1.14
22	A	1017	969	4.13
23	A	958	913	3.87
24	A	956	911	7.68
25	A	778	742	2.84
26	A	757	721	3.03
27	A	597	569	8.61
28	A	468	446	0.06
29	A	412	393	3.62
30	A	254	242	5.49
31	A	199	190	0.19
32	A	37	36	0.17
33	A	123i	117i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 24755.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 23582.2 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 wB97X-D/cc-pVDZ

A	B	C
0.31895	0.11976	0.09147

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.501	0.000
C2	-0.528	0.164	-0.000
C3	0.683	-0.753	-0.000
C4	2.019	-0.018	0.000
O5	-0.417	1.374	-0.000
H6	-2.673	0.254	-0.000
H7	-1.991	-1.143	-0.881
H8	-1.991	-1.142	0.882
H9	2.849	-0.731	0.000
H10	2.111	0.623	-0.880
H11	2.111	0.622	0.880
H12	0.595	-1.414	0.872
H13	0.595	-1.414	-0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5128	2.5823	3.9356	2.3827	1.0905	1.0950	1.0950	4.7411	4.2450	4.2449	2.7844	2.7848
C2	1.5128		1.5192	2.5538	1.2150	2.1470	2.1504	2.1503	3.4935	2.8195	2.8197	2.1246	2.1246
C3	2.5823	1.5192		1.5243	2.3943	3.5043	2.8424	2.8426	2.1656	2.1689	2.1689	1.0982	1.0982
C4	3.9356	2.5538	1.5243		2.8057	4.7002	4.2569	4.2568	1.0936	1.0925	1.0925	2.1764	2.1764
O5	2.3827	1.2150	2.3943	2.8057		2.5191	3.0969	3.0963	3.8850	2.7801	2.7802	3.0917	3.0918
H6	1.0905	2.1470	3.5043	4.7002	2.5191		1.7871	1.7871	5.6092	4.8785	4.8785	3.7718	3.7719
H7	1.0950	2.1504	2.8424	4.2569	3.0969	1.7871		1.7624	4.9364	4.4660	4.8004	3.1356	2.6004
H8	1.0950	2.1503	2.8426	4.2568	3.0963	1.7871	1.7624		4.9364	4.8004	4.4653	2.6002	3.1367
H9	4.7411	3.4935	2.1656	1.0936	3.8850	5.6092	4.9364	4.9364		1.7748	1.7748	2.5113	2.5112
H10	4.2450	2.8195	2.1689	1.0925	2.7801	4.8785	4.4660	4.8004	1.7748		1.7601	3.0848	2.5390
H11	4.2449	2.8197	2.1689	1.0925	2.7802	4.8785	4.8004	4.4653	1.7748	1.7601		2.5389	3.0848
H12	2.7844	2.1246	1.0982	2.1764	3.0917	3.7718	3.1356	2.6002	2.5113	3.0848	2.5389		1.7442
H13	2.7848	2.1246	1.0982	2.1764	3.0918	3.7719	2.6004	3.1367	2.5112	2.5390	3.0848	1.7442

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	116.790	C1	C2	O5	121.356
C2	C1	H6	110.062	C2	C1	H7	110.070
C2	C1	H8	110.066	C2	C3	C4	114.086
C2	C3	H12	107.434	C2	C3	H13	107.434
C3	C2	O5	121.855	C3	C4	H9	110.551
C3	C4	H10	110.875	C3	C4	H11	110.874
C4	C3	H12	111.130	C4	C3	H13	111.131
H6	C1	H7	109.713	H6	C1	H8	109.708
H7	C1	H8	107.175	H9	C4	H10	108.555
H9	C4	H11	108.555	H10	C4	H11	107.326
H12	C3	H13	105.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	0.349
3	C	-0.196
4	C	-0.577
5	O	-0.424
6	H	0.196
7	H	0.174
8	H	0.174
9	H	0.154
10	H	0.175
11	H	0.175
12	H	0.170
13	H	0.170

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

	x	y	z	Total
	-0.209	-3.073	0.001	3.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.956	1.279	-0.001
y	1.279	-35.667	0.001
z	-0.001	0.001	-30.670

Traceless
	x	y	z
x	3.212	1.279	-0.001
y	1.279	-5.353	0.001
z	-0.001	0.001	2.141

Polar
3z²-r²	4.282
x²-y²	5.710
xy	1.279
xz	-0.001
yz	0.001

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

	x	y	z
x	8.108	0.171	-0.000
y	0.171	7.939	-0.000
z	-0.000	-0.000	5.988

<r²> (average value of r²) Å²

<r²>	137.185
(<r²>)^1/2	11.713

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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