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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.410678
Energy at 298.15K
HF Energy	-232.410678
Nuclear repulsion energy	175.521600

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3050	13.91
2	A'	3056	3017	24.64
3	A'	2988	2949	27.59
4	A'	2975	2937	11.44
5	A'	2952	2914	19.83
6	A'	1734	1712	156.03
7	A'	1472	1453	6.93
8	A'	1438	1420	22.05
9	A'	1418	1399	6.46
10	A'	1384	1366	5.01
11	A'	1347	1330	36.80
12	A'	1332	1315	16.02
13	A'	1156	1141	74.81
14	A'	1082	1067	1.29
15	A'	982	969	2.45
16	A'	911	900	18.46
17	A'	737	728	4.96
18	A'	574	567	5.79
19	A'	398	393	3.48
20	A'	244	241	5.02
21	A"	3062	3023	27.08
22	A"	3033	2994	11.92
23	A"	2978	2939	8.93
24	A"	1466	1447	7.49
25	A"	1448	1429	8.90
26	A"	1255	1239	0.02
27	A"	1102	1088	0.09
28	A"	926	914	2.89
29	A"	732	723	2.47
30	A"	460	454	0.02
31	A"	201	198	0.17
32	A"	90	89	0.10
33	A"	65i	64i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23980.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 23668.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.31580	0.11906	0.09080

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.078	1.630	0.000
C2	0.000	0.558	0.000
C3	0.497	-0.884	0.000
C4	-0.613	-1.930	0.000
O5	-1.182	0.837	0.000
H6	0.625	2.622	0.000
H7	1.723	1.517	0.880
H8	1.723	1.517	-0.880
H9	-0.192	-2.940	0.000
H10	-1.252	-1.821	0.880
H11	-1.252	-1.821	-0.880
H12	1.158	-1.003	-0.871
H13	1.158	-1.003	0.871

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5202	2.5801	3.9412	2.3955	1.0908	1.0965	1.0965	4.7431	4.2562	4.2562	2.7745	2.7745
C2	1.5202		1.5252	2.5626	1.2150	2.1566	2.1595	2.1595	3.5034	2.8292	2.8292	2.1300	2.1300
C3	2.5801	1.5252		1.5253	2.4048	3.5084	2.8365	2.8365	2.1684	2.1709	2.1709	1.0999	1.0999
C4	3.9412	2.5626	1.5253		2.8254	4.7176	4.2566	4.2566	1.0943	1.0933	1.0933	2.1804	2.1804
O5	2.3955	1.2150	2.4048	2.8254		2.5403	3.1110	3.1110	3.9051	2.8014	2.8014	3.1022	3.1022
H6	1.0908	2.1566	3.5084	4.7176	2.5403		1.7885	1.7885	5.6218	4.9033	4.9033	3.7663	3.7663
H7	1.0965	2.1595	2.8365	4.2566	3.1110	1.7885		1.7596	4.9308	4.4722	4.8061	3.1209	2.5835
H8	1.0965	2.1595	2.8365	4.2566	3.1110	1.7885	1.7596		4.9308	4.8061	4.4722	2.5835	3.1209
H9	4.7431	3.5034	2.1684	1.0943	3.9051	5.6218	4.9308	4.9308		1.7752	1.7752	2.5163	2.5163
H10	4.2562	2.8292	2.1709	1.0933	2.8014	4.9033	4.4722	4.8061	1.7752		1.7607	3.0895	2.5452
H11	4.2562	2.8292	2.1709	1.0933	2.8014	4.9033	4.8061	4.4722	1.7752	1.7607		2.5452	3.0895
H12	2.7745	2.1300	1.0999	2.1804	3.1022	3.7663	3.1209	2.5835	2.5163	3.0895	2.5452		1.7421
H13	2.7745	2.1300	1.0999	2.1804	3.1022	3.7663	2.5835	3.1209	2.5163	2.5452	3.0895	1.7421

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	115.640	C1	C2	O5	121.938
C2	C1	H6	110.030	C2	C1	H7	110.333
C2	C1	H8	110.333	C2	C3	C4	114.143
C2	C3	H12	107.555	C2	C3	H13	107.555
C3	C2	O5	122.422	C3	C4	H9	110.574
C3	C4	H10	110.943	C3	C4	H11	110.943
C4	C3	H12	111.079	C4	C3	H13	111.079
H6	C1	H7	109.636	H6	C1	H8	109.636
H7	C1	H8	106.818	H9	C4	H10	108.451
H9	C4	H11	108.451	H10	C4	H11	107.367
H12	C3	H13	104.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.281
2	C	0.384
3	C	-0.159
4	C	-0.296
5	O	-0.702
6	H	0.128
7	H	0.143
8	H	0.143
9	H	0.113
10	H	0.126
11	H	0.126
12	H	0.137
13	H	0.137

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

	x	y	z	Total
	2.755	-0.759	0.000	2.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.391	2.522	0.000
y	2.522	-31.600	0.000
z	0.000	0.000	-30.828

Traceless
	x	y	z
x	-3.177	2.522	0.000
y	2.522	1.010	0.000
z	0.000	0.000	2.168

Polar
3z²-r²	4.335
x²-y²	-2.791
xy	2.522
xz	0.000
yz	0.000

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

	x	y	z
x	8.823	0.491	0.000
y	0.491	9.401	0.000
z	0.000	0.000	6.605

<r²> (average value of r²) Å²

<r²>	138.080
(<r²>)^1/2	11.751

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.410697
Energy at 298.15K
HF Energy	-232.410697
Nuclear repulsion energy	175.542383

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3051	13.84
2	A	3064	3024	26.85
3	A	3057	3018	24.59
4	A	3034	2994	12.00
5	A	2989	2950	27.70
6	A	2978	2939	8.99
7	A	2976	2937	11.35
8	A	2952	2914	19.70
9	A	1734	1712	155.92
10	A	1473	1454	7.02
11	A	1465	1446	7.55
12	A	1448	1429	8.86
13	A	1438	1420	22.91
14	A	1420	1401	5.33
15	A	1386	1368	5.04
16	A	1351	1333	36.36
17	A	1334	1317	16.77
18	A	1259	1243	0.02
19	A	1156	1141	74.59
20	A	1103	1089	0.09
21	A	1082	1068	1.28
22	A	982	969	2.42
23	A	929	917	2.91
24	A	912	900	18.55
25	A	739	729	4.92
26	A	736	726	2.41
27	A	575	567	5.87
28	A	462	456	0.02
29	A	398	393	3.49
30	A	245	242	5.07
31	A	199	196	0.16
32	A	88	87	0.13
33	A	55i	54i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23999.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 23687.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.31602	0.11908	0.09082

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.886	-0.511	0.000
C2	-0.529	0.175	0.000
C3	0.683	-0.749	-0.000
C4	2.025	-0.024	0.000
O5	-0.423	1.385	-0.000
H6	-2.685	0.231	-0.000
H7	-1.983	-1.159	-0.879
H8	-1.983	-1.158	0.880
H9	2.851	-0.741	-0.000
H10	2.122	0.617	-0.880
H11	2.122	0.617	0.880
H12	0.590	-1.415	0.871
H13	0.590	-1.415	-0.871

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5199	2.5802	3.9410	2.3949	1.0907	1.0965	1.0965	4.7426	4.2560	4.2559	2.7755	2.7756
C2	1.5199		1.5247	2.5621	1.2150	2.1560	2.1598	2.1597	3.5025	2.8289	2.8290	2.1301	2.1301
C3	2.5802	1.5247		1.5252	2.4040	3.5080	2.8374	2.8378	2.1678	2.1709	2.1709	1.1000	1.1000
C4	3.9410	2.5621	1.5252		2.8242	4.7166	4.2575	4.2577	1.0942	1.0933	1.0933	2.1801	2.1801
O5	2.3949	1.2150	2.4040	2.8242		2.5391	3.1112	3.1108	3.9038	2.8003	2.8006	3.1021	3.1019
H6	1.0907	2.1560	3.5080	4.7166	2.5391		1.7882	1.7882	5.6207	4.9021	4.9023	3.7672	3.7670
H7	1.0965	2.1598	2.8374	4.2575	3.1112	1.7882		1.7591	4.9313	4.4732	4.8068	3.1220	2.5856
H8	1.0965	2.1597	2.8378	4.2577	3.1108	1.7882	1.7591		4.9317	4.8070	4.4730	2.5860	3.1230
H9	4.7426	3.5025	2.1678	1.0942	3.9038	5.6207	4.9313	4.9317		1.7752	1.7752	2.5151	2.5151
H10	4.2560	2.8289	2.1709	1.0933	2.8003	4.9021	4.4732	4.8070	1.7752		1.7607	3.0893	2.5450
H11	4.2559	2.8290	2.1709	1.0933	2.8006	4.9023	4.8068	4.4730	1.7752	1.7607		2.5450	3.0893
H12	2.7755	2.1301	1.1000	2.1801	3.1021	3.7672	3.1220	2.5860	2.5151	3.0893	2.5450		1.7417
H13	2.7756	2.1301	1.1000	2.1801	3.1019	3.7670	2.5856	3.1230	2.5151	2.5450	3.0893	1.7417

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	116.362	C1	C2	O5	121.522
C2	C1	H6	110.254	C2	C1	H7	110.183
C2	C1	H8	110.178	C2	C3	C4	114.441
C2	C3	H12	107.369	C2	C3	H13	107.370
C3	C2	O5	122.116	C3	C4	H9	110.770
C3	C4	H10	110.900	C3	C4	H11	110.901
C4	C3	H12	111.189	C4	C3	H13	111.190
H6	C1	H7	109.673	H6	C1	H8	109.669
H7	C1	H8	106.823	H9	C4	H10	108.457
H9	C4	H11	108.457	H10	C4	H11	107.236
H12	C3	H13	104.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.281
2	C	0.384
3	C	-0.158
4	C	-0.296
5	O	-0.703
6	H	0.128
7	H	0.143
8	H	0.143
9	H	0.113
10	H	0.126
11	H	0.126
12	H	0.137
13	H	0.137

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

	x	y	z	Total
	-0.146	-2.855	0.000	2.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.368	1.192	-0.000
y	1.192	-35.614	0.001
z	-0.000	0.001	-30.829

Traceless
	x	y	z
x	2.853	1.192	-0.000
y	1.192	-5.015	0.001
z	-0.000	0.001	2.162

Polar
3z²-r²	4.325
x²-y²	5.245
xy	1.192
xz	-0.000
yz	0.001

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

	x	y	z
x	9.635	0.222	-0.000
y	0.222	8.587	-0.000
z	-0.000	-0.000	6.604

<r²> (average value of r²) Å²

<r²>	138.053
(<r²>)^1/2	11.750

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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