CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-273.007985
Energy at 298.15K	-273.021361
Nuclear repulsion energy	263.802006

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3690	12.83
2	A	3139	3029	15.37
3	A	3121	3012	24.42
4	A	3110	3001	34.38
5	A	3095	2987	78.74
6	A	3092	2983	16.13
7	A	3088	2980	5.89
8	A	3032	2926	32.03
9	A	3029	2923	34.74
10	A	3027	2921	14.57
11	A	3011	2906	14.77
12	A	2938	2835	46.85
13	A	1520	1467	5.20
14	A	1508	1455	2.00
15	A	1500	1447	8.45
16	A	1496	1444	3.47
17	A	1490	1438	2.96
18	A	1489	1437	2.08
19	A	1430	1380	7.50
20	A	1413	1363	4.86
21	A	1407	1358	10.10
22	A	1398	1349	0.75
23	A	1373	1325	6.25
24	A	1345	1298	3.85
25	A	1338	1291	15.07
26	A	1273	1228	27.93
27	A	1194	1152	3.66
28	A	1179	1138	12.82
29	A	1152	1112	7.47
30	A	1096	1057	73.41
31	A	1071	1034	9.67
32	A	991	956	3.40
33	A	967	933	2.83
34	A	948	914	13.97
35	A	931	899	1.16
36	A	893	862	7.06
37	A	784	756	1.73
38	A	523	505	2.89
39	A	459	443	7.51
40	A	411	396	0.71
41	A	366	354	2.03
42	A	362	350	3.31
43	A	286	276	4.16
44	A	264	254	94.09
45	A	238	229	0.40
46	A	221	213	0.42
47	A	208	200	0.33
48	A	79	76	1.54

Unscaled Zero Point Vibrational Energy (zpe) 36052.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34790.8 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/6-31G(2df,p)

A	B	C
0.14565	0.09916	0.06417

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.574	-1.151	0.066
H2	-2.544	-1.096	-0.439
H3	-1.095	-2.094	-0.199
H4	-1.764	-1.159	1.147
C5	1.660	1.055	-0.055
H6	1.326	2.016	0.347
H7	2.658	0.861	0.357
H8	1.755	1.142	-1.142
O9	1.235	-1.332	-0.135
H10	2.115	-1.432	0.240
C11	0.705	-0.083	0.311
H12	0.580	-0.102	1.409
C13	-0.691	0.045	-0.321
H14	-0.542	0.022	-1.409
C15	-1.378	1.366	0.051
H16	-1.464	1.473	1.140
H17	-0.842	2.239	-0.331
H18	-2.392	1.396	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0949	1.0911	1.0972	3.9165	4.3024	4.6945	4.2193	2.8217	3.7037	2.5287	2.7460	1.5354	2.1488	2.5240	2.8369	3.4904	2.7083
H2	1.0949		1.7757	1.7682	4.7379	5.0271	5.6142	4.8977	3.7980	4.7198	3.4849	3.7629	2.1787	2.4895	2.7676	3.2028	3.7456	2.4977
H3	1.0911	1.7757		1.7705	4.1867	4.8007	4.8088	4.4145	2.4517	3.3067	2.7469	3.0591	2.1799	2.4997	3.4805	3.8281	4.3426	3.7266
H4	1.0972	1.7682	1.7705		4.2511	4.5015	4.9252	4.7878	3.2660	3.9932	2.8204	2.5848	2.1802	3.0696	2.7789	2.6489	3.8182	3.0317
C5	3.9165	4.7379	4.1867	4.2511		1.0934	1.0966	1.0950	2.4266	2.5454	1.5299	2.1556	2.5730	2.7844	3.0557	3.3709	2.7821	4.0775
H6	4.3024	5.0271	4.8007	4.5015	1.0934		1.7625	1.7789	3.3837	3.5381	2.1884	2.4833	2.8980	3.2478	2.7963	2.9507	2.2825	3.8344
H7	4.6945	5.6142	4.8088	4.9252	1.0966	1.7625		1.7723	2.6607	2.3593	2.1692	2.5198	3.5130	3.7503	4.0785	4.2399	3.8238	5.1280
H8	4.2193	4.8977	4.4145	4.7878	1.0950	1.7789	1.7723		2.7223	2.9437	2.1714	3.0717	2.8045	2.5702	3.3604	3.9601	2.9342	4.2276
O9	2.8217	3.7980	2.4517	3.2660	2.4266	3.3837	2.6607	2.7223		0.9618	1.4285	2.0795	2.3748	2.5724	3.7605	4.0964	4.1363	4.5437
H10	3.7037	4.7198	3.3067	3.9932	2.5454	3.5381	2.3593	2.9437	0.9618		1.9525	2.3431	3.2199	3.4489	4.4791	4.6967	4.7483	5.3540
C11	2.5287	3.4849	2.7469	2.8204	1.5299	2.1884	2.1692	2.1714	1.4285	1.9525		1.1049	1.5378	2.1276	2.5505	2.7954	2.8631	3.4967
H12	2.7460	3.7629	3.0591	2.5848	2.1556	2.4833	2.5198	3.0717	2.0795	2.3431	1.1049		2.1512	3.0357	2.7982	2.5947	3.2448	3.7687
C13	1.5354	2.1787	2.1799	2.1802	2.5730	2.8980	3.5130	2.8045	2.3748	3.2199	1.5378	2.1512		1.0990	1.5348	2.1844	2.1998	2.1724
H14	2.1488	2.4895	2.4997	3.0696	2.7844	3.2478	3.7503	2.5702	2.5724	3.4489	2.1276	3.0357	1.0990		2.1535	3.0747	2.4837	2.5313
C15	2.5240	2.7676	3.4805	2.7789	3.0557	2.7963	4.0785	3.3604	3.7605	4.4791	2.5505	2.7982	1.5348	2.1535		1.0970	1.0934	1.0945
H16	2.8369	3.2028	3.8281	2.6489	3.3709	2.9507	4.2399	3.9601	4.0964	4.6967	2.7954	2.5947	2.1844	3.0747	1.0970		1.7707	1.7653
H17	3.4904	3.7456	4.3426	3.8182	2.7821	2.2825	3.8238	2.9342	4.1363	4.7483	2.8631	3.2448	2.1998	2.4837	1.0934	1.7707		1.7641
H18	2.7083	2.4977	3.7266	3.0317	4.0775	3.8344	5.1280	4.2276	4.5437	5.3540	3.4967	3.7687	2.1724	2.5313	1.0945	1.7653	1.7641

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.737	C1	C13	H14	108.163
C1	C13	C15	110.584	H2	C1	H3	108.649
H2	C1	H4	107.536	H2	C1	C13	110.739
H3	C1	H4	108.020	H3	C1	C13	111.057
H4	C1	C13	110.721	C5	C11	O9	110.173
C5	C11	H12	108.725	C5	C11	C13	114.016
H6	C5	H7	107.189	H6	C5	H8	108.759
H6	C5	C11	112.002	H7	C5	H8	107.934
H7	C5	C11	110.272	H8	C5	C11	110.539
O9	C11	H12	109.671	O9	C11	C13	106.314
H10	O9	C11	107.945	C11	C13	H14	106.389
C11	C13	C15	112.211	H12	C11	C13	107.855
C13	C15	H16	111.102	C13	C15	H17	112.556
C13	C15	H18	110.296	H14	C13	C15	108.565
H16	C15	H17	107.881	H16	C15	H18	107.320
H17	C15	H18	107.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.391
2	H	0.103
3	H	0.134
4	H	0.103
5	C	-0.411
6	H	0.119
7	H	0.100
8	H	0.122
9	O	-0.441
10	H	0.278
11	C	0.155
12	H	0.057
13	C	0.059
14	H	0.076
15	C	-0.399
16	H	0.111
17	H	0.113
18	H	0.113

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

	x	y	z	Total
	0.813	0.849	0.695	1.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.181	-0.898	1.753
y	-0.898	-41.403	-1.077
z	1.753	-1.077	-39.390

Traceless
	x	y	z
x	4.216	-0.898	1.753
y	-0.898	-3.618	-1.077
z	1.753	-1.077	-0.599

Polar
3z²-r²	-1.197
x²-y²	5.223
xy	-0.898
xz	1.753
yz	-1.077

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

	x	y	z
x	9.842	0.038	0.096
y	0.038	9.024	-0.007
z	0.096	-0.007	7.809

<r²> (average value of r²) Å²

<r²>	195.924
(<r²>)^1/2	13.997

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C5H12O (2-Butanol, 3-methyl-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)