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	hartrees
Energy at 0K	-232.940311
Energy at 298.15K	-232.951684
HF Energy	-232.169070
Nuclear repulsion energy	193.882949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3610	13.30
2	A	3244	3038	20.70
3	A	3236	3031	17.63
4	A	3221	3016	34.09
5	A	3211	3007	31.12
6	A	3164	2963	26.38
7	A	3140	2941	24.21
8	A	3133	2934	20.66
9	A	3118	2920	15.34
10	A	3100	2903	19.06
11	A	1569	1469	4.98
12	A	1557	1459	9.19
13	A	1556	1457	0.10
14	A	1553	1454	4.55
15	A	1538	1440	0.43
16	A	1465	1372	5.67
17	A	1458	1365	16.21
18	A	1445	1354	23.93
19	A	1439	1348	12.00
20	A	1378	1290	3.82
21	A	1364	1278	5.08
22	A	1300	1218	4.43
23	A	1227	1149	12.61
24	A	1178	1103	18.37
25	A	1117	1046	69.93
26	A	1089	1020	0.81
27	A	1034	968	17.20
28	A	1006	942	9.42
29	A	957	896	11.35
30	A	845	791	6.67
31	A	799	748	0.54
32	A	509	476	12.93
33	A	474	444	8.30
34	A	385	360	15.75
35	A	319	298	110.27
36	A	268	251	0.34
37	A	249	233	1.82
38	A	233	218	0.09
39	A	123	116	0.12

Atom	x (Å)	y (Å)	z (Å)
O1	-0.501	1.406	0.057
H2	-0.627	1.415	1.015
C3	-1.799	-0.648	-0.001
H4	-1.937	-0.688	1.081
H5	-1.826	-1.670	-0.380
C6	-0.479	0.029	-0.337
H7	-0.358	0.066	-1.422
C8	0.719	-0.696	0.267
H9	0.702	-1.739	-0.061
H10	0.596	-0.714	1.355
C11	2.048	-0.048	-0.098
H12	2.204	-0.074	-1.177
H13	2.058	0.993	0.214
H14	2.883	-0.564	0.375
H15	-2.627	-0.091	-0.434

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9667	2.4311	2.7384	3.3776	1.4328	2.0009	2.4402	3.3695	2.7175	2.9388	3.3210	2.5970	3.9282	2.6465
H2	0.9667		2.5813	2.4784	3.5914	1.9417	2.7986	2.6135	3.5877	2.4786	3.2462	3.8778	2.8340	4.0799	2.8926
C3	2.4311	2.5813		1.0920	1.0898	1.5209	2.1463	2.5330	2.7292	2.7530	3.8948	4.2111	4.1977	4.6978	1.0882
H4	2.7384	2.4784	1.0920		1.7641	2.1565	3.0546	2.7788	3.0621	2.5480	4.2054	4.7566	4.4210	4.8736	1.7686
H5	3.3776	3.5914	1.0898	1.7641		2.1680	2.5008	2.8004	2.5486	3.1284	4.2088	4.4063	4.7466	4.8953	1.7718
C6	1.4328	1.9417	1.5209	2.1565	2.1680		1.0930	1.5252	2.1438	2.1376	2.5395	2.8132	2.7698	3.4871	2.1538
H7	2.0009	2.7986	2.1463	3.0546	2.5008	1.0930		2.1435	2.4970	3.0385	2.7484	2.5771	3.0617	3.7587	2.4804
C8	2.4402	2.6135	2.5330	2.7788	2.8004	1.5252	2.1435		1.0930	1.0956	1.5229	2.1622	2.1567	2.1704	3.4725
H9	3.3695	3.5877	2.7292	3.0621	2.5486	2.1438	2.4970	1.0930		1.7515	2.1615	2.5043	3.0628	2.5156	3.7338
H10	2.7175	2.4786	2.7530	2.5480	3.1284	2.1376	3.0385	1.0956	1.7515		2.1603	3.0673	2.5216	2.4934	3.7386
C11	2.9388	3.2462	3.8948	4.2054	4.2088	2.5395	2.7484	1.5229	2.1615	2.1603		1.0901	1.0874	1.0892	4.6877
H12	3.3210	3.8778	4.2111	4.7566	4.4063	2.8132	2.5771	2.1622	2.5043	3.0673	1.0901		1.7595	1.7630	4.8879
H13	2.5970	2.8340	4.1977	4.4210	4.7466	2.7698	3.0617	2.1567	3.0628	2.5216	1.0874	1.7595		1.7690	4.8529
H14	3.9282	4.0799	4.6978	4.8736	4.8953	3.4871	3.7587	2.1704	2.5156	2.4934	1.0892	1.7630	1.7690		5.5894
H15	2.6465	2.8926	1.0882	1.7686	1.7718	2.1538	2.4804	3.4725	3.7338	3.7386	4.6877	4.8879	4.8529	5.5894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.752	O1	C6	H7	103.971
O1	C6	C8	111.130	H2	O1	C6	106.419
C3	C6	H7	109.296	C3	C6	C8	112.522
H4	C3	H5	107.903	H4	C3	C6	110.162
H4	C3	H15	108.427	H5	C3	C6	111.212
H5	C3	H15	108.881	C6	C3	H15	110.179
C6	C8	H9	108.813	C6	C8	H10	108.182
C6	C8	C11	112.846	H7	C6	C8	108.790
C8	C11	H12	110.587	C8	C11	H13	110.308
C8	C11	H14	111.303	H9	C8	H10	106.307
H9	C8	C11	110.354	H10	C8	C11	110.102
H12	C11	H13	107.806	H12	C11	H14	107.994
H13	C11	H14	108.736

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

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

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: MP2/6-31G**

States and conformations

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