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	hartrees
Energy at 0K	-231.410778
Energy at 298.15K	-231.422136
HF Energy	-230.865652
Nuclear repulsion energy	191.041757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3329	3.02
2	A	3124	3028	17.52
3	A	3109	3013	19.36
4	A	3092	2997	72.31
5	A	3087	2992	7.23
6	A	3066	2971	6.78
7	A	3055	2961	13.22
8	A	3031	2937	20.81
9	A	3018	2925	17.78
10	A	3005	2913	13.92
11	A	1591	1542	5.79
12	A	1576	1527	6.72
13	A	1573	1524	3.77
14	A	1571	1523	7.68
15	A	1560	1512	0.84
16	A	1468	1423	7.56
17	A	1467	1422	9.52
18	A	1429	1385	32.60
19	A	1418	1375	6.20
20	A	1393	1350	2.70
21	A	1378	1336	1.96
22	A	1310	1269	4.49
23	A	1211	1174	3.51
24	A	1144	1108	19.38
25	A	1108	1073	45.02
26	A	1039	1007	8.71
27	A	1012	981	23.68
28	A	1006	975	3.65
29	A	911	883	15.46
30	A	836	810	5.73
31	A	772	748	2.72
32	A	490	475	13.05
33	A	449	435	8.42
34	A	374	363	98.43
35	A	357	346	45.69
36	A	260	252	2.53
37	A	250	242	0.69
38	A	229	222	0.10
39	A	137	133	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.454	1.438	0.056
H2	-0.593	1.443	1.043
C3	-1.842	-0.627	0.010
H4	-1.953	-0.672	1.106
H5	-1.907	-1.650	-0.387
C6	-0.484	0.015	-0.355
H7	-0.370	0.056	-1.446
C8	0.716	-0.750	0.257
H9	0.708	-1.787	-0.109
H10	0.582	-0.784	1.352
C11	2.059	-0.050	-0.090
H12	2.260	-0.128	-1.169
H13	1.973	1.012	0.168
H14	2.899	-0.500	0.457
H15	-2.660	-0.023	-0.403

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9969	2.4886	2.7929	3.4412	1.4810	2.0428	2.4894	3.4324	2.7739	2.9243	3.3645	2.4668	3.8938	2.6852
H2	0.9969		2.6298	2.5160	3.6526	2.0013	2.8585	2.6722	3.6685	2.5374	3.2471	3.9369	2.7445	4.0386	2.9185
C3	2.4886	2.6298		1.1019	1.0990	1.5461	2.1807	2.5731	2.8038	2.7752	3.9442	4.2970	4.1549	4.7633	1.0979
H4	2.7929	2.5160	1.1019		1.7850	2.1824	3.0900	2.8018	3.1302	2.5492	4.2316	4.8182	4.3731	4.8976	1.7887
H5	3.4412	3.6526	1.0990	1.7850		2.1907	2.5288	2.8472	2.6329	3.1575	4.2862	4.5043	4.7376	5.0128	1.7927
C6	1.4810	2.0013	1.5461	2.1824	2.1907		1.0982	1.5492	2.1749	2.1656	2.5570	2.8656	2.7021	3.5166	2.1768
H7	2.0428	2.8585	2.1807	3.0900	2.5288	1.0982		2.1748	2.5192	3.0731	2.7834	2.6506	3.0010	3.8228	2.5175
C8	2.4894	2.6722	2.5731	2.8018	2.8472	1.5492	2.1748		1.1006	1.1041	1.5527	2.1913	2.1655	2.2056	3.5161
H9	3.4324	3.6685	2.8038	3.1302	2.6329	2.1749	2.5192	1.1006		1.7773	2.2005	2.5070	3.0843	2.6034	3.8131
H10	2.7739	2.5374	2.7752	2.5492	3.1575	2.1656	3.0731	1.1041	1.7773		2.1906	3.0987	2.5618	2.4998	3.7647
C11	2.9243	3.2471	3.9442	4.2316	4.2862	2.5570	2.7834	1.5527	2.2005	2.1906		1.1003	1.0965	1.0988	4.7289
H12	3.3645	3.9369	4.2970	4.8182	4.5043	2.8656	2.6506	2.1913	2.5070	3.0987	1.1003		1.7802	1.7860	4.9800
H13	2.4668	2.7445	4.1549	4.3731	4.7376	2.7021	3.0010	2.1655	3.0843	2.5618	1.0965	1.7802		1.7966	4.7811
H14	3.8938	4.0386	4.7633	4.8976	5.0128	3.5166	3.8228	2.2056	2.6034	2.4998	1.0988	1.7860	1.7966		5.6450
H15	2.6852	2.9185	1.0979	1.7887	1.7927	2.1768	2.5175	3.5161	3.8131	3.7647	4.7289	4.9800	4.7811	5.6450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.571	O1	C6	H7	103.761
O1	C6	C8	110.453	H2	O1	C6	106.080
C3	C6	H7	109.958	C3	C6	C8	112.460
H4	C3	H5	108.389	H4	C3	C6	109.871
H4	C3	H15	108.803	H5	C3	C6	110.693
H5	C3	H15	109.374	C6	C3	H15	109.675
C6	C8	H9	109.153	C6	C8	H10	108.243
C6	C8	C11	111.044	H7	C6	C8	109.280
C8	C11	H12	110.213	C8	C11	H13	108.424
C8	C11	H14	111.430	H9	C8	H10	107.441
H9	C8	C11	110.916	H10	C8	C11	109.936
H12	C11	H13	108.263	H12	C11	H14	108.616
H13	C11	H14	109.841

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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