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	hartrees
Energy at 0K	-232.963842
Energy at 298.15K	-232.975226
HF Energy	-232.169168
Nuclear repulsion energy	194.096993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3605	13.41
2	A	3248	3035	20.23
3	A	3240	3028	17.36
4	A	3225	3013	33.55
5	A	3215	3004	30.64
6	A	3168	2960	26.07
7	A	3143	2937	24.42
8	A	3135	2930	20.46
9	A	3121	2916	15.24
10	A	3103	2900	18.97
11	A	1571	1468	5.09
12	A	1560	1458	9.37
13	A	1558	1456	0.14
14	A	1555	1453	4.64
15	A	1540	1439	0.45
16	A	1468	1371	5.33
17	A	1460	1364	16.64
18	A	1447	1352	23.98
19	A	1441	1346	11.91
20	A	1379	1289	3.90
21	A	1366	1277	4.95
22	A	1301	1216	4.59
23	A	1228	1148	12.86
24	A	1180	1102	18.31
25	A	1118	1045	70.33
26	A	1091	1019	0.72
27	A	1036	968	17.40
28	A	1007	941	9.56
29	A	959	896	11.23
30	A	846	791	6.68
31	A	800	748	0.53
32	A	510	476	12.89
33	A	475	444	8.24
34	A	386	360	15.47
35	A	319	298	110.86
36	A	270	252	0.35
37	A	250	233	1.86
38	A	234	219	0.09
39	A	124	116	0.12

Atom	x (Å)	y (Å)	z (Å)
O1	-0.501	1.405	0.057
H2	-0.628	1.414	1.014
C3	-1.796	-0.648	-0.002
H4	-1.935	-0.688	1.079
H5	-1.822	-1.669	-0.380
C6	-0.478	0.029	-0.336
H7	-0.356	0.066	-1.421
C8	0.719	-0.695	0.267
H9	0.701	-1.737	-0.058
H10	0.595	-0.711	1.355
C11	2.046	-0.048	-0.099
H12	2.202	-0.078	-1.176
H13	2.055	0.993	0.210
H14	2.880	-0.561	0.376
H15	-2.624	-0.092	-0.434

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9661	2.4284	2.7353	3.3740	1.4312	1.9991	2.4374	3.3660	2.7132	2.9360	3.3198	2.5932	3.9236	2.6439
H2	0.9661		2.5785	2.4755	3.5878	1.9403	2.7965	2.6114	3.5842	2.4751	3.2446	3.8771	2.8329	4.0762	2.8894
C3	2.4284	2.5785		1.0909	1.0887	1.5192	2.1441	2.5298	2.7252	2.7501	3.8899	4.2059	4.1920	4.6926	1.0870
H4	2.7353	2.4755	1.0909		1.7621	2.1540	3.0514	2.7750	3.0568	2.5449	4.2004	4.7510	4.4162	4.8680	1.7667
H5	3.3740	3.5878	1.0887	1.7621		2.1658	2.4984	2.7971	2.5449	3.1259	4.2033	4.3998	4.7401	4.8901	1.7699
C6	1.4312	1.9403	1.5192	2.1540	2.1658		1.0920	1.5234	2.1417	2.1351	2.5362	2.8104	2.7651	3.4832	2.1517
H7	1.9991	2.7965	2.1441	3.0514	2.4984	1.0920		2.1412	2.4952	3.0352	2.7441	2.5736	3.0549	3.7542	2.4783
C8	2.4374	2.6114	2.5298	2.7750	2.7971	1.5234	2.1412		1.0919	1.0945	1.5212	2.1599	2.1542	2.1685	3.4685
H9	3.3660	3.5842	2.7252	3.0568	2.5449	2.1417	2.4952	1.0919		1.7497	2.1592	2.5011	3.0595	2.5141	3.7292
H10	2.7132	2.4751	2.7501	2.5449	3.1259	2.1351	3.0352	1.0945	1.7497		2.1581	3.0641	2.5195	2.4908	3.7346
C11	2.9360	3.2446	3.8899	4.2004	4.2033	2.5362	2.7441	1.5212	2.1592	2.1581		1.0890	1.0862	1.0880	4.6822
H12	3.3198	3.8771	4.2059	4.7510	4.3998	2.8104	2.5736	2.1599	2.5011	3.0641	1.0890		1.7575	1.7611	4.8827
H13	2.5932	2.8329	4.1920	4.4162	4.7401	2.7651	3.0549	2.1542	3.0595	2.5195	1.0862	1.7575		1.7671	4.8464
H14	3.9236	4.0762	4.6926	4.8680	4.8901	3.4832	3.7542	2.1685	2.5141	2.4908	1.0880	1.7611	1.7671		5.5834
H15	2.6439	2.8894	1.0870	1.7667	1.7699	2.1517	2.4783	3.4685	3.7292	3.7346	4.6822	4.8827	4.8464	5.5834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.753	O1	C6	H7	103.990
O1	C6	C8	111.127	H2	O1	C6	106.452
C3	C6	H7	109.307	C3	C6	C8	112.500
H4	C3	H5	107.894	H4	C3	C6	110.153
H4	C3	H15	108.421	H5	C3	C6	111.224
H5	C3	H15	108.874	C6	C3	H15	110.197
C6	C8	H9	108.831	C6	C8	H10	108.168
C6	C8	C11	112.821	H7	C6	C8	108.788
C8	C11	H12	110.589	C8	C11	H13	110.298
C8	C11	H14	111.337	H9	C8	H10	106.308
H9	C8	C11	110.362	H10	C8	C11	110.115
H12	C11	H13	107.793	H12	C11	H14	107.985
H13	C11	H14	108.731

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

using model chemistry: MP2=FULL/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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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/6-31G**

States and conformations

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