CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-271.115131
Energy at 298.15K	-271.128900
Nuclear repulsion energy	263.459971

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4057	3651	20.69
2	A	3321	2988	30.75
3	A	3306	2975	52.80
4	A	3283	2955	77.41
5	A	3273	2945	180.47
6	A	3270	2942	20.59
7	A	3256	2930	19.25
8	A	3219	2897	29.64
9	A	3202	2881	36.32
10	A	3192	2872	97.96
11	A	3188	2869	14.20
12	A	3185	2866	31.82
13	A	1667	1500	12.02
14	A	1656	1490	6.25
15	A	1649	1484	14.11
16	A	1643	1479	6.47
17	A	1641	1477	2.99
18	A	1637	1473	6.06
19	A	1576	1418	9.69
20	A	1568	1411	17.73
21	A	1557	1401	8.43
22	A	1554	1398	1.38
23	A	1500	1350	8.30
24	A	1478	1330	3.99
25	A	1467	1320	6.07
26	A	1376	1239	21.64
27	A	1312	1180	6.05
28	A	1286	1157	27.56
29	A	1248	1123	11.28
30	A	1194	1074	123.48
31	A	1162	1046	5.56
32	A	1095	985	4.56
33	A	1059	953	1.18
34	A	1035	932	16.00
35	A	1031	928	11.04
36	A	953	857	15.43
37	A	846	761	2.11
38	A	559	503	4.39
39	A	490	441	10.99
40	A	441	397	1.20
41	A	394	354	5.32
42	A	385	346	4.51
43	A	297	267	5.58
44	A	285	256	188.75
45	A	244	219	7.96
46	A	232	209	0.66
47	A	214	193	0.95
48	A	84	76	2.53

Unscaled Zero Point Vibrational Energy (zpe) 38782.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 34900.3 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 HF/LANL2DZ

A	B	C
0.14486	0.09871	0.06381

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.568	-1.164	0.074
H2	-2.533	-1.111	-0.421
H3	-1.092	-2.095	-0.196
H4	-1.747	-1.171	1.147
C5	1.654	1.076	-0.047
H6	1.321	2.021	0.364
H7	2.647	0.882	0.350
H8	1.736	1.174	-1.123
O9	1.257	-1.325	-0.141
H10	2.121	-1.515	0.214
C11	0.701	-0.067	0.317
H12	0.587	-0.110	1.398
C13	-0.692	0.038	-0.325
H14	-0.546	0.009	-1.400
C15	-1.394	1.359	0.045
H16	-1.472	1.472	1.123
H17	-0.877	2.226	-0.348
H18	-2.401	1.371	-0.358

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0855	1.0801	1.0875	3.9267	4.3096	4.6935	4.2212	2.8379	3.7080	2.5316	2.7399	1.5395	2.1434	2.5288	2.8384	3.4851	2.7028
H2	1.0855		1.7590	1.7547	4.7388	5.0273	5.6031	4.8926	3.8060	4.7138	3.4768	3.7472	2.1715	2.4818	2.7589	3.1903	3.7256	2.4858
H3	1.0801	1.7590		1.7569	4.1980	4.8036	4.8104	4.4207	2.4725	3.2903	2.7549	3.0499	2.1736	2.4845	3.4752	3.8220	4.3287	3.7081
H4	1.0875	1.7547	1.7569		4.2483	4.4961	4.9152	4.7737	3.2722	3.9933	2.8108	2.5763	2.1772	3.0535	2.7823	2.6576	3.8123	3.0259
C5	3.9267	4.7388	4.1980	4.2483		1.0824	1.0865	1.0840	2.4362	2.6458	1.5327	2.1525	2.5814	2.7955	3.0633	3.3620	2.7963	4.0782
H6	4.3096	5.0273	4.8036	4.4961	1.0824		1.7480	1.7614	3.3845	3.6279	2.1783	2.4789	2.9086	3.2630	2.8131	2.9463	2.3194	3.8469
H7	4.6935	5.6031	4.8104	4.9152	1.0865	1.7480		1.7563	2.6542	2.4576	2.1656	2.5152	3.5099	3.7446	4.0809	4.2328	3.8354	5.1210
H8	4.2212	4.8926	4.4207	4.7737	1.0840	1.7614	1.7563		2.7274	3.0273	2.1645	3.0536	2.7977	2.5775	3.3468	3.9284	2.9218	4.2123
O9	2.8379	3.8060	2.4725	3.2722	2.4362	3.3845	2.6542	2.7274		0.9530	1.4501	2.0727	2.3857	2.5722	3.7774	4.1076	4.1480	4.5494
H10	3.7080	4.7138	3.2903	3.9933	2.6458	3.6279	2.4576	3.0273	0.9530		2.0307	2.3935	3.2579	3.4698	4.5433	4.7599	4.8263	5.3945
C11	2.5316	3.4768	2.7549	2.8108	1.5327	2.1783	2.1656	2.1645	1.4501	2.0307		1.0880	1.5371	2.1232	2.5486	2.7821	2.8612	3.4847
H12	2.7399	3.7472	3.0499	2.5763	2.1525	2.4789	2.5152	3.0536	2.0727	2.3935	1.0880		2.1506	3.0212	2.8128	2.6108	3.2625	3.7687
C13	1.5395	2.1715	2.1736	2.1772	2.5814	2.9086	3.5099	2.7977	2.3857	3.2579	1.5371	2.1506		1.0859	1.5409	2.1820	2.1958	2.1674
H14	2.1434	2.4818	2.4845	3.0535	2.7955	3.2630	3.7446	2.5775	2.5722	3.4698	2.1232	3.0212	1.0859		2.1518	3.0605	2.4762	2.5262
C15	2.5288	2.7589	3.4752	2.7823	3.0633	2.8131	4.0809	3.3468	3.7774	4.5433	2.5486	2.8128	1.5409	2.1518		1.0871	1.0835	1.0845
H16	2.8384	3.1903	3.8220	2.6576	3.3620	2.9463	4.2328	3.9284	4.1076	4.7599	2.7821	2.6108	2.1820	3.0605	1.0871		1.7573	1.7514
H17	3.4851	3.7256	4.3287	3.8123	2.7963	2.3194	3.8354	2.9218	4.1480	4.8263	2.8612	3.2625	2.1958	2.4762	1.0835	1.7573		1.7479
H18	2.7028	2.4858	3.7081	3.0259	4.0782	3.8469	5.1210	4.2123	4.5494	5.3945	3.4847	3.7687	2.1674	2.5262	1.0845	1.7514	1.7479

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	110.745	C1	C13	H14	108.206
C1	C13	C15	110.358	H2	C1	H3	108.630
H2	C1	H4	107.699	H2	C1	C13	110.430
H3	C1	H4	108.289	H3	C1	C13	110.923
H4	C1	C13	110.769	C5	C11	O9	109.491
C5	C11	H12	109.267	C5	C11	C13	114.474
H6	C5	H7	107.402	H6	C5	H8	108.792
H6	C5	C11	111.649	H7	C5	H8	108.030
H7	C5	C11	110.393	H8	C5	C11	110.453
O9	C11	H12	108.659	O9	C11	C13	105.965
H10	O9	C11	113.736	C11	C13	H14	106.822
C11	C13	C15	111.792	H12	C11	C13	108.814
C13	C15	H16	111.081	C13	C15	H17	112.419
C13	C15	H18	110.077	H14	C13	C15	108.771
H16	C15	H17	108.107	H16	C15	H18	107.509
H17	C15	H18	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.583
2	H	0.164
3	H	0.227
4	H	0.147
5	C	-0.588
6	H	0.181
7	H	0.162
8	H	0.188
9	O	-0.666
10	H	0.386
11	C	0.153
12	H	0.139
13	C	-0.006
14	H	0.172
15	C	-0.596
16	H	0.160
17	H	0.180
18	H	0.181

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

	x	y	z	Total
	0.956	1.377	1.158	2.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.275	-0.731	2.431
y	-0.731	-42.907	-1.711
z	2.431	-1.711	-40.075

Traceless
	x	y	z
x	5.216	-0.731	2.431
y	-0.731	-4.732	-1.711
z	2.431	-1.711	-0.484

Polar
3z²-r²	-0.969
x²-y²	6.632
xy	-0.731
xz	2.431
yz	-1.711

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

	x	y	z
x	8.624	-0.072	0.088
y	-0.072	8.093	0.058
z	0.088	0.058	7.042

<r²> (average value of r²) Å²

<r²>	197.157
(<r²>)^1/2	14.041

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

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