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	hartrees
Energy at 0K	-233.045543
Energy at 298.15K	-233.056869
HF Energy	-232.196659
Nuclear repulsion energy	193.820037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3611	11.87
2	A	3191	3022	21.88
3	A	3182	3014	18.02
4	A	3166	2999	41.21
5	A	3158	2991	34.51
6	A	3121	2956	25.31
7	A	3109	2944	13.62
8	A	3085	2922	24.00
9	A	3070	2908	21.11
10	A	3057	2895	20.24
11	A	1547	1465	9.99
12	A	1537	1456	20.04
13	A	1534	1453	1.50
14	A	1533	1452	5.38
15	A	1518	1438	0.51
16	A	1456	1379	31.40
17	A	1445	1369	26.96
18	A	1439	1363	11.75
19	A	1424	1349	5.37
20	A	1376	1303	5.73
21	A	1349	1278	1.57
22	A	1292	1224	6.96
23	A	1216	1152	16.02
24	A	1171	1109	20.68
25	A	1121	1062	74.07
26	A	1083	1025	0.78
27	A	1027	973	19.13
28	A	999	946	9.61
29	A	951	900	9.23
30	A	841	796	6.18
31	A	791	749	0.51
32	A	512	485	18.19
33	A	473	448	9.89
34	A	388	367	17.61
35	A	303	287	119.77
36	A	265	251	0.42
37	A	247	234	2.50
38	A	226	214	0.09
39	A	118	112	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.514	1.402	0.059
H2	-0.670	1.420	1.009
C3	-1.792	-0.659	-0.010
H4	-1.940	-0.704	1.075
H5	-1.812	-1.682	-0.393
C6	-0.477	0.032	-0.334
H7	-0.347	0.073	-1.421
C8	0.722	-0.684	0.281
H9	0.701	-1.737	-0.022
H10	0.602	-0.673	1.373
C11	2.053	-0.048	-0.106
H12	2.215	-0.118	-1.185
H13	2.064	1.008	0.165
H14	2.890	-0.543	0.391
H15	-2.625	-0.104	-0.445

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9629	2.4263	2.7388	3.3769	1.4261	1.9963	2.4351	3.3676	2.6983	2.9531	3.3627	2.6105	3.9353	2.6414
H2	0.9629		2.5727	2.4754	3.5909	1.9412	2.7970	2.6256	3.5931	2.4762	3.2880	3.9371	2.8908	4.1122	2.8738
C3	2.4263	2.5727		1.0955	1.0930	1.5212	2.1488	2.5310	2.7167	2.7647	3.8942	4.2110	4.2046	4.7010	1.0915
H4	2.7388	2.4754	1.0955		1.7692	2.1610	3.0613	2.7780	3.0412	2.5596	4.2149	4.7660	4.4485	4.8811	1.7720
H5	3.3769	3.5909	1.0930	1.7692		2.1740	2.5068	2.8058	2.5415	3.1570	4.2058	4.3923	4.7510	4.9016	1.7760
C6	1.4261	1.9412	1.5212	2.1610	2.1740		1.0951	1.5255	2.1482	2.1390	2.5407	2.8267	2.7669	3.4918	2.1555
H7	1.9963	2.7970	2.1488	3.0613	2.5068	1.0951		2.1472	2.5163	3.0435	2.7389	2.5798	3.0333	3.7606	2.4846
C8	2.4351	2.6256	2.5310	2.7780	2.8058	1.5255	2.1472		1.0960	1.0989	1.5245	2.1673	2.1624	2.1757	3.4734
H9	3.3676	3.5931	2.7167	3.0412	2.5415	2.1482	2.5163	1.0960		1.7572	2.1644	2.5029	3.0701	2.5273	3.7297
H10	2.6983	2.4762	2.7647	2.5596	3.1570	2.1390	3.0435	1.0989	1.7572		2.1636	3.0744	2.5341	2.4932	3.7473
C11	2.9531	3.2880	3.8942	4.2149	4.2058	2.5407	2.7389	1.5245	2.1644	2.1636		1.0933	1.0903	1.0925	4.6901
H12	3.3627	3.9371	4.2110	4.7660	4.3923	2.8267	2.5798	2.1673	2.5029	3.0744	1.0933		1.7640	1.7666	4.8962
H13	2.6105	2.8908	4.2046	4.4485	4.7510	2.7669	3.0333	2.1624	3.0701	2.5341	1.0903	1.7640		1.7718	4.8573
H14	3.9353	4.1122	4.7010	4.8811	4.9016	3.4918	3.7606	2.1757	2.5273	2.4932	1.0925	1.7666	1.7718		5.5955
H15	2.6414	2.8738	1.0915	1.7720	1.7760	2.1555	2.4846	3.4734	3.7297	3.7473	4.6901	4.8962	4.8573	5.5955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.772	O1	C6	H7	103.938
O1	C6	C8	111.137	H2	O1	C6	107.096
C3	C6	H7	109.350	C3	C6	C8	112.344
H4	C3	H5	107.877	H4	C3	C6	110.285
H4	C3	H15	108.241	H5	C3	C6	111.473
H5	C3	H15	108.782	C6	C3	H15	110.092
C6	C8	H9	108.960	C6	C8	H10	108.086
C6	C8	C11	112.824	H7	C6	C8	108.936
C8	C11	H12	110.690	C8	C11	H13	110.484
C8	C11	H14	111.411	H9	C8	H10	106.373
H9	C8	C11	110.300	H10	C8	C11	110.067
H12	C11	H13	107.772	H12	C11	H14	107.836
H13	C11	H14	108.525

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: MP2=FULL/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)