CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-271.445854
Energy at 298.15K	-271.459234
Nuclear repulsion energy	265.174411

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3485	2.64
2	A	3106	3043	6.40
3	A	3089	3027	16.78
4	A	3080	3017	23.33
5	A	3065	3003	50.81
6	A	3063	3001	24.43
7	A	3059	2997	5.44
8	A	2979	2918	11.56
9	A	2975	2915	48.53
10	A	2972	2911	17.55
11	A	2957	2897	11.50
12	A	2873	2814	51.96
13	A	1495	1464	12.71
14	A	1485	1455	5.97
15	A	1471	1441	22.99
16	A	1470	1440	9.59
17	A	1463	1434	8.68
18	A	1460	1430	5.07
19	A	1401	1373	12.04
20	A	1387	1359	26.47
21	A	1383	1355	23.51
22	A	1371	1343	13.08
23	A	1340	1313	5.11
24	A	1320	1293	5.51
25	A	1308	1282	3.87
26	A	1251	1226	14.60
27	A	1191	1166	4.43
28	A	1180	1156	7.63
29	A	1148	1125	3.07
30	A	1108	1086	8.95
31	A	1071	1049	107.35
32	A	985	965	14.03
33	A	966	946	5.09
34	A	950	931	14.66
35	A	927	908	1.72
36	A	902	884	18.64
37	A	795	779	2.08
38	A	526	515	4.50
39	A	464	455	10.27
40	A	403	395	3.30
41	A	363	356	4.11
42	A	357	350	5.54
43	A	286	280	137.28
44	A	285	279	11.25
45	A	237	232	0.69
46	A	221	216	0.03
47	A	213	209	0.64
48	A	85	83	2.25

Unscaled Zero Point Vibrational Energy (zpe) 35521.2 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34800.1 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 LSDA/6-31G

A	B	C
0.14639	0.10194	0.06556

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-1.165	0.051
H2	-2.492	-1.160	-0.478
H3	-0.976	-2.091	-0.190
H4	-1.731	-1.160	1.139
C5	1.622	1.068	-0.068
H6	1.247	2.048	0.274
H7	2.624	0.924	0.378
H8	1.733	1.096	-1.167
O9	1.229	-1.323	-0.113
H10	2.149	-1.424	0.230
C11	0.688	-0.055	0.317
H12	0.539	-0.057	1.426
C13	-0.685	0.044	-0.325
H14	-0.511	0.032	-1.424
C15	-1.383	1.336	0.061
H16	-1.476	1.409	1.163
H17	-0.847	2.233	-0.297
H18	-2.404	1.364	-0.359

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1043	1.1020	1.1082	3.8582	4.2481	4.6545	4.1467	2.7610	3.6850	2.4879	2.7146	1.5186	2.1519	2.5050	2.8045	3.4819	2.7091
H2	1.1043		1.8021	1.7876	4.6960	4.9841	5.5899	4.8388	3.7422	4.7019	3.4590	3.7456	2.1771	2.4977	2.7843	3.2135	3.7751	2.5283
H3	1.1020	1.8021		1.7898	4.0917	4.7215	4.7302	4.2956	2.3365	3.2228	2.6781	3.0074	2.1596	2.4995	3.4604	3.7858	4.3273	3.7422
H4	1.1082	1.7876	1.7898		4.2026	4.4623	4.8875	4.7340	3.2182	3.9937	2.7835	2.5403	2.1659	3.0787	2.7413	2.5821	3.7891	3.0111
C5	3.8582	4.6960	4.0917	4.2026		1.1037	1.1064	1.1051	2.4226	2.5647	1.5103	2.1607	2.5363	2.7309	3.0190	3.3508	2.7391	4.0466
H6	4.2481	4.9841	4.7215	4.4623	1.1037		1.7796	1.7947	3.3926	3.5876	2.1765	2.5016	2.8474	3.1684	2.7331	2.9352	2.1786	3.7683
H7	4.6545	5.5899	4.7302	4.8875	1.1064	1.7796		1.7921	2.6898	2.4008	2.1703	2.5308	3.4950	3.7242	4.0398	4.2022	3.7698	5.1000
H8	4.1467	4.8388	4.2956	4.7340	1.1051	1.7947	1.7921		2.6857	2.9116	2.1497	3.0787	2.7678	2.4967	3.3578	3.9783	2.9506	4.2235
O9	2.7610	3.7422	2.3365	3.2182	2.4226	3.3926	2.6898	2.6857		0.9872	1.4439	2.1084	2.3613	2.5652	3.7308	4.0506	4.1210	4.5246
H10	3.6850	4.7019	3.2228	3.9937	2.5647	3.5876	2.4008	2.9116	0.9872		2.0043	2.4268	3.2396	3.4544	4.4855	4.6945	4.7567	5.3709
C11	2.4879	3.4590	2.6781	2.7835	1.5103	2.1765	2.1703	2.1497	1.4439	2.0043		1.1183	1.5189	2.1157	2.5075	2.7461	2.8225	3.4681
H12	2.7146	3.7456	3.0074	2.5403	2.1607	2.5016	2.5308	3.0787	2.1084	2.4268	1.1183		2.1389	3.0380	2.7379	2.5061	3.1830	3.7234
C13	1.5186	2.1771	2.1596	2.1659	2.5363	2.8474	3.4950	2.7678	2.3613	3.2396	1.5189	2.1389		1.1119	1.5182	2.1688	2.1947	2.1672
H14	2.1519	2.4977	2.4995	3.0787	2.7309	3.1684	3.7242	2.4967	2.5652	3.4544	2.1157	3.0380	1.1119		2.1596	3.0849	2.4949	2.5472
C15	2.5050	2.7843	3.4604	2.7413	3.0190	2.7331	4.0398	3.3578	3.7308	4.4855	2.5075	2.7379	1.5182	2.1596		1.1080	1.1044	1.1044
H16	2.8045	3.2135	3.7858	2.5821	3.3508	2.9352	4.2022	3.9783	4.0506	4.6945	2.7461	2.5061	2.1688	3.0849	1.1080		1.7903	1.7826
H17	3.4819	3.7751	4.3273	3.7891	2.7391	2.1786	3.7698	2.9506	4.1210	4.7567	2.8225	3.1830	2.1947	2.4949	1.1044	1.7903		1.7841
H18	2.7091	2.5283	3.7422	3.0111	4.0466	3.7683	5.1000	4.2235	4.5246	5.3709	3.4681	3.7234	2.1672	2.5472	1.1044	1.7826	1.7841

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	109.977	C1	C13	H14	108.799
C1	C13	C15	111.153	H2	C1	H3	109.529
H2	C1	H4	107.796	H2	C1	C13	111.217
H3	C1	H4	108.151	H3	C1	C13	109.972
H4	C1	C13	110.100	C5	C11	O9	110.163
C5	C11	H12	109.668	C5	C11	C13	113.707
H6	C5	H7	107.263	H6	C5	H8	108.686
H6	C5	C11	111.800	H7	C5	H8	108.264
H7	C5	C11	111.135	H8	C5	C11	109.582
O9	C11	H12	110.109	O9	C11	C13	105.656
H10	O9	C11	109.632	C11	C13	H14	106.030
C11	C13	C15	111.300	H12	C11	C13	107.424
C13	C15	H16	110.371	C13	C15	H17	112.663
C13	C15	H18	110.459	H14	C13	C15	109.422
H16	C15	H17	108.040	H16	C15	H18	107.361
H17	C15	H18	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.488
2	H	0.151
3	H	0.196
4	H	0.146
5	C	-0.512
6	H	0.168
7	H	0.152
8	H	0.179
9	O	-0.581
10	H	0.366
11	C	0.056
12	H	0.134
13	C	-0.105
14	H	0.158
15	C	-0.501
16	H	0.156
17	H	0.159
18	H	0.166

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

	x	y	z	Total
	1.109	1.114	0.822	1.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.198	-1.002	1.864
y	-1.002	-41.765	-1.264
z	1.864	-1.264	-39.946

Traceless
	x	y	z
x	5.658	-1.002	1.864
y	-1.002	-4.194	-1.264
z	1.864	-1.264	-1.464

Polar
3z²-r²	-2.928
x²-y²	6.568
xy	-1.002
xz	1.864
yz	-1.264

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

	x	y	z
x	9.692	-0.040	0.140
y	-0.040	8.734	0.060
z	0.140	0.060	7.750

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

	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 C5H12O (2-Butanol, 3-methyl-)

using model chemistry: LSDA/6-31G

States and conformations

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