CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-271.882730
Energy at 298.15K	-271.893254
HF Energy	-271.882730
Nuclear repulsion energy	244.339062

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3035	10.37
2	A	3105	2997	25.46
3	A	3100	2992	55.21
4	A	3097	2990	16.00
5	A	3095	2988	21.41
6	A	3091	2984	3.47
7	A	3056	2950	2.84
8	A	3040	2934	5.88
9	A	3032	2927	13.21
10	A	3029	2924	23.60
11	A	1776	1714	190.19
12	A	1516	1463	20.27
13	A	1509	1457	7.01
14	A	1498	1446	3.63
15	A	1494	1442	0.58
16	A	1480	1429	9.78
17	A	1468	1417	13.47
18	A	1425	1376	4.33
19	A	1403	1354	4.53
20	A	1391	1342	40.08
21	A	1355	1308	2.22
22	A	1337	1291	1.31
23	A	1254	1211	47.18
24	A	1188	1147	1.83
25	A	1126	1087	1.22
26	A	1097	1060	19.43
27	A	1011	976	2.06
28	A	970	936	0.53
29	A	939	907	18.70
30	A	938	906	6.45
31	A	894	863	3.62
32	A	717	692	4.54
33	A	604	583	0.35
34	A	527	509	6.93
35	A	499	482	3.96
36	A	335	323	1.24
37	A	272	262	1.69
38	A	250	241	0.31
39	A	239	231	0.23
40	A	207	200	0.41
41	A	123	119	0.11
42	A	49	47	3.76

Unscaled Zero Point Vibrational Energy (zpe) 30838.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29771.3 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 B3LYP/TZVP

A	B	C
0.15136	0.08981	0.07949

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.599	-0.285	-1.108
C2	0.820	-0.027	-0.219
H3	1.978	1.208	1.093
H4	1.955	-0.487	1.524
H5	0.549	0.516	1.896
C6	1.336	0.342	1.164
H7	-0.804	-0.375	-1.494
C8	-0.691	-0.091	-0.447
H9	-0.990	2.040	-0.794
H10	-0.794	-2.188	0.204
H11	-1.321	1.545	0.862
H12	-1.212	-1.029	1.474
H13	-2.354	-1.343	0.171
H14	-2.460	1.148	-0.411
C15	-1.292	-1.244	0.406
C16	-1.395	1.227	-0.181

Atom - Atom Distances (Å)

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2102	2.6867	2.6640	3.2815	2.3718	2.4352	2.3911	3.4938	3.3272	3.9693	3.8886	4.2869	4.3608	3.4013	3.4798
C2	1.2102		2.1418	2.1301	2.1997	1.5215	2.0941	1.5297	2.8071	2.7306	2.8675	2.8279	3.4579	3.4897	2.5164	2.5456
H3	2.6867	2.1418		1.7497	1.7802	1.0805	4.1159	3.3448	3.6146	4.4738	3.3247	3.9153	5.1118	4.6870	4.1452	3.6060
H4	2.6640	2.1301	1.7497		1.7671	1.0955	4.0908	3.3237	4.5206	3.4922	3.9119	3.2137	4.5969	5.0907	3.5168	4.1315
H5	3.2815	2.1997	1.7802	1.7671		1.0892	3.7568	2.7196	3.4535	3.4610	2.3716	2.3799	3.8545	3.8438	2.9505	2.9319
C6	2.3718	1.5215	1.0805	1.0955	1.0892		3.4874	2.6261	3.4830	3.4447	2.9328	2.9105	4.1769	4.1889	3.1624	3.1707
H7	2.4352	2.0941	4.1159	4.0908	3.7568	3.4874		1.0901	2.5213	2.4843	3.0829	3.0661	2.4719	2.4972	2.1454	2.1541
C8	2.3911	1.5297	3.3448	3.3237	2.7196	2.6261	1.0901		2.1797	2.1987	2.1883	2.2003	2.1714	2.1603	1.5553	1.5180
H9	3.4938	2.8071	3.6146	4.5206	3.4535	3.4830	2.5213	2.1797		4.3492	1.7597	3.8221	3.7734	1.7618	3.5095	1.0958
H10	3.3272	2.7306	4.4738	3.4922	3.4610	3.4447	2.4843	2.1987	4.3492		3.8277	1.7700	1.7741	3.7799	1.0866	3.4894
H11	3.9693	2.8675	3.3247	3.9119	2.3716	2.9328	3.0829	2.1883	1.7597	3.8277		2.6478	3.1448	1.7538	2.8266	1.0926
H12	3.8886	2.8279	3.9153	3.2137	2.3799	2.9105	3.0661	2.2003	3.8221	1.7700	2.6478		1.7607	3.1380	1.0923	2.8034
H13	4.2869	3.4579	5.1118	4.5969	3.8545	4.1769	2.4719	2.1714	3.7734	1.7741	3.1448	1.7607		2.5609	1.0919	2.7661
H14	4.3608	3.4897	4.6870	5.0907	3.8438	4.1889	2.4972	2.1603	1.7618	3.7799	1.7538	3.1380	2.5609		2.7847	1.0928
C15	3.4013	2.5164	4.1452	3.5168	2.9505	3.1624	2.1454	1.5553	3.5095	1.0866	2.8266	1.0923	1.0919	2.7847		2.5420
C16	3.4798	2.5456	3.6060	4.1315	2.9319	3.1707	2.1541	1.5180	1.0958	3.4894	1.0926	2.8034	2.7661	1.0928	2.5420

picture of 2-Butanone, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.086	O1	C2	C8	121.112
C2	C6	H3	109.642	C2	C6	H4	107.858
C2	C6	H5	113.799	C2	C8	H7	104.890
C2	C8	C15	109.310	C2	C8	C16	113.284
H3	C6	H4	107.042	H3	C6	H5	110.269
H4	C6	H5	107.969	C6	C2	C8	118.790
H7	C8	C15	107.073	H7	C8	C16	110.289
C8	C15	H10	111.425	C8	C15	H12	111.214
C8	C15	H13	108.965	C8	C16	H9	112.000
C8	C16	H11	112.897	C8	C16	H14	110.625
H9	C16	H11	107.040	H9	C16	H14	107.218
H10	C15	H12	108.649	H10	C15	H13	109.050
H11	C16	H14	106.738	H12	C15	H13	107.434
C15	C8	C16	111.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.266
2	C	0.157
3	H	0.146
4	H	0.152
5	H	0.133
6	C	-0.406
7	H	0.143
8	C	-0.050
9	H	0.134
10	H	0.139
11	H	0.118
12	H	0.112
13	H	0.130
14	H	0.130
15	C	-0.384
16	C	-0.388

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

	x	y	z	Total
	-2.071	1.702	1.438	3.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.687	3.634	3.180
y	3.634	-39.429	-1.534
z	3.180	-1.534	-39.261

Traceless
	x	y	z
x	-2.342	3.634	3.180
y	3.634	1.045	-1.534
z	3.180	-1.534	1.297

Polar
3z²-r²	2.595
x²-y²	-2.258
xy	3.634
xz	3.180
yz	-1.534

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

	x	y	z
x	10.012	-0.116	-0.089
y	-0.116	9.122	0.377
z	-0.089	0.377	8.553

<r²> (average value of r²) Å²

<r²>	180.785
(<r²>)^1/2	13.446

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-271.882730
Energy at 298.15K
HF Energy	-271.882730
Nuclear repulsion energy	244.338180

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3035	10.37
2	A	3105	2997	25.40
3	A	3100	2992	55.27
4	A	3097	2990	16.37
5	A	3095	2988	21.06
6	A	3091	2984	3.44
7	A	3055	2950	2.85
8	A	3040	2934	5.87
9	A	3032	2927	13.29
10	A	3029	2924	23.53
11	A	1776	1714	190.18
12	A	1516	1463	20.27
13	A	1509	1457	7.01
14	A	1498	1446	3.64
15	A	1494	1442	0.58
16	A	1480	1429	9.78
17	A	1468	1417	13.47
18	A	1425	1376	4.33
19	A	1403	1354	4.53
20	A	1391	1342	40.08
21	A	1355	1308	2.23
22	A	1337	1291	1.30
23	A	1254	1210	47.19
24	A	1188	1147	1.83
25	A	1126	1087	1.23
26	A	1097	1060	19.43
27	A	1011	976	2.06
28	A	970	936	0.53
29	A	939	907	18.69
30	A	938	906	6.47
31	A	894	863	3.62
32	A	717	692	4.54
33	A	604	583	0.35
34	A	527	509	6.93
35	A	499	482	3.96
36	A	335	323	1.24
37	A	272	262	1.69
38	A	250	241	0.31
39	A	239	231	0.23
40	A	207	200	0.41
41	A	123	119	0.11
42	A	49	47	3.76

Unscaled Zero Point Vibrational Energy (zpe) 30838.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29771.2 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 B3LYP/TZVP

A	B	C
0.15136	0.08982	0.07948

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.597	-0.163	-1.136
C2	-0.822	-0.044	-0.216
H3	-2.187	-0.527	1.366
H4	-1.713	1.163	1.297
H5	-0.588	-0.014	1.980
C6	-1.339	0.138	1.205
H7	0.804	-0.176	-1.530
C8	0.690	-0.060	-0.450
H9	0.942	-2.189	-0.039
H10	0.840	2.120	-0.572
H11	1.310	-1.153	1.342
H12	1.220	1.471	1.031
H13	2.378	1.297	-0.285
H14	2.439	-1.259	-0.005
C15	1.314	1.293	-0.042
C16	1.378	-1.231	0.254

Atom - Atom Distances (Å)

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2088	2.5960	2.7733	3.2786	2.3746	2.4328	2.3901	3.4289	3.3870	3.9460	3.9121	4.3194	4.3323	3.4333	3.4533
C2	1.2088		2.1447	2.1308	2.2088	1.5235	2.0942	1.5303	2.7832	2.7519	2.8640	2.8323	3.4703	3.4861	2.5255	2.5439
H3	2.5960	2.1447		1.7572	1.7879	1.0897	4.1776	3.4346	3.8117	4.4641	3.5529	3.9645	5.1859	4.8800	4.1895	3.8006
H4	2.7733	2.1308	1.7572		1.7658	1.0953	4.0144	3.2129	4.4803	3.3053	3.8088	2.9613	4.3882	4.9796	3.3121	4.0468
H5	3.2786	2.2088	1.7879	1.7658		1.0894	3.7793	2.7467	3.3391	3.6208	2.3041	2.5256	3.9560	3.8279	3.0688	2.8860
C6	2.3746	1.5235	1.0897	1.0953	1.0894		3.4886	2.6265	3.4883	3.4406	2.9502	2.8912	4.1692	4.2057	3.1509	3.1881
H7	2.4328	2.0942	4.1776	4.0144	3.7793	3.4886		1.0915	2.5092	2.4880	3.0753	3.0731	2.4892	2.4844	2.1515	2.1506
C8	2.3901	1.5303	3.4346	3.2129	2.7467	2.6265	1.0915		2.1835	2.1885	2.1890	2.1953	2.1717	2.1665	1.5442	1.5302
H9	3.4289	2.7832	3.8117	4.4803	3.3391	3.4883	2.5092	2.1835		4.3436	1.7648	3.8236	3.7780	1.7628	3.5018	1.0926
H10	3.3870	2.7519	4.4641	3.3053	3.6208	3.4406	2.4880	2.1885	4.3436		3.8210	1.7709	1.7682	3.7807	1.0905	3.4934
H11	3.9460	2.8640	3.5529	3.8088	2.3041	2.9502	3.0753	2.1890	1.7648	3.8210		2.6443	3.1289	1.7603	2.8107	1.0928
H12	3.9121	2.8323	3.9645	2.9613	2.5256	2.8912	3.0731	2.1953	3.8236	1.7709	2.6443		1.7615	3.1636	1.0923	2.8162
H13	4.3194	3.4703	5.1859	4.3882	3.9560	4.1692	2.4892	2.1717	3.7780	1.7682	3.1289	1.7615		2.5711	1.0918	2.7712
H14	4.3323	3.4861	4.8800	4.9796	3.8279	4.2057	2.4844	2.1665	1.7628	3.7807	1.7603	3.1636	2.5711		2.7887	1.0920
C15	3.4333	2.5255	4.1895	3.3121	3.0688	3.1509	2.1515	1.5442	3.5018	1.0905	2.8107	1.0923	1.0918	2.7887		2.5421
C16	3.4533	2.5439	3.8006	4.0468	2.8860	3.1881	2.1506	1.5302	1.0926	3.4934	1.0928	2.8162	2.7712	1.0920	2.5421

picture of 2-Butanone, 3-methyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.272	O1	C2	C8	121.074
C2	C6	H3	109.186	C2	C6	H4	107.785
C2	C6	H5	114.391	C2	C8	H7	104.784
C2	C8	C15	110.459	C2	C8	C16	112.442
H3	C6	H4	107.072	H3	C6	H5	110.267
H4	C6	H5	107.851	C6	C2	C8	118.652
H7	C8	C15	108.202	H7	C8	C16	109.084
C8	C15	H10	111.161	C8	C15	H12	111.596
C8	C15	H13	109.757	C8	C16	H9	111.626
C8	C16	H11	112.057	C8	C16	H14	110.299
H9	C16	H11	107.708	H9	C16	H14	107.591
H10	C15	H12	108.442	H10	C15	H13	108.237
H11	C16	H14	107.351	H12	C15	H13	107.519
C15	C8	C16	111.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.266
2	C	0.157
3	H	0.152
4	H	0.146
5	H	0.133
6	C	-0.406
7	H	0.143
8	C	-0.050
9	H	0.139
10	H	0.134
11	H	0.112
12	H	0.118
13	H	0.130
14	H	0.130
15	C	-0.388
16	C	-0.384

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

	x	y	z	Total
	2.071	1.702	1.438	3.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.687	-3.635	-3.179
y	-3.635	-39.430	-1.534
z	-3.179	-1.534	-39.260

Traceless
	x	y	z
x	-2.342	-3.635	-3.179
y	-3.635	1.043	-1.534
z	-3.179	-1.534	1.298

Polar
3z²-r²	2.597
x²-y²	-2.257
xy	-3.635
xz	-3.179
yz	-1.534

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

	x	y	z
x	10.012	0.116	0.088
y	0.116	9.123	0.377
z	0.088	0.377	8.553

<r²> (average value of r²) Å²

<r²>	180.786
(<r²>)^1/2	13.446

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 ()

	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 C5H10O (2-Butanone, 3-methyl-)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)