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	hartrees
Energy at 0K	-233.702174
Energy at 298.15K	-233.713257
HF Energy	-233.702174
Nuclear repulsion energy	192.983934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3629	8.11
2	A	3123	3013	32.24
3	A	3116	3007	24.28
4	A	3102	2993	49.67
5	A	3090	2982	42.74
6	A	3050	2943	29.85
7	A	3034	2928	31.51
8	A	3032	2926	28.10
9	A	3018	2913	19.00
10	A	2997	2892	21.75
11	A	1521	1468	3.50
12	A	1508	1455	7.76
13	A	1506	1453	0.18
14	A	1504	1451	4.70
15	A	1487	1435	0.57
16	A	1423	1373	35.28
17	A	1407	1358	8.50
18	A	1404	1354	3.32
19	A	1385	1336	2.50
20	A	1337	1290	2.01
21	A	1319	1273	7.44
22	A	1260	1216	4.35
23	A	1179	1137	13.49
24	A	1128	1089	20.13
25	A	1085	1047	63.65
26	A	1040	1003	5.93
27	A	992	957	14.03
28	A	969	935	10.10
29	A	917	885	11.51
30	A	807	779	4.92
31	A	765	738	0.48
32	A	480	463	12.06
33	A	444	428	5.58
34	A	359	346	13.27
35	A	294	284	89.58
36	A	243	234	0.42
37	A	224	216	2.09
38	A	214	206	0.05
39	A	115	111	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.498	1.410	0.058
H2	-0.621	1.422	1.017
C3	-1.811	-0.647	0.000
H4	-1.949	-0.708	1.088
H5	-1.846	-1.667	-0.397
C6	-0.483	0.034	-0.336
H7	-0.367	0.077	-1.427
C8	0.722	-0.704	0.261
H9	0.705	-1.748	-0.079
H10	0.601	-0.737	1.355
C11	2.058	-0.050	-0.096
H12	2.234	-0.084	-1.177
H13	2.061	1.001	0.207
H14	2.894	-0.557	0.396
H15	-2.646	-0.079	-0.420

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9668	2.4406	2.7663	3.3900	1.4312	1.9993	2.4488	3.3813	2.7380	2.9474	3.3500	2.5953	3.9351	2.6565
H2	0.9668		2.5942	2.5115	3.6117	1.9436	2.8009	2.6260	3.6066	2.5040	3.2535	3.9036	2.8332	4.0813	2.9009
C3	2.4406	2.5942		1.0979	1.0956	1.5293	2.1550	2.5466	2.7465	2.7675	3.9158	4.2503	4.2127	4.7216	1.0937
H4	2.7663	2.5115	1.0979		1.7706	2.1744	3.0728	2.7963	3.0797	2.5645	4.2303	4.7982	4.4474	4.8942	1.7755
H5	3.3900	3.6117	1.0956	1.7706		2.1805	2.5080	2.8204	2.5711	3.1498	4.2365	4.4455	4.7694	4.9317	1.7786
C6	1.4312	1.9436	1.5293	2.1744	2.1805		1.0973	1.5344	2.1567	2.1518	2.5542	2.8472	2.7754	3.5056	2.1668
H7	1.9993	2.8009	2.1550	3.0728	2.5080	1.0973		2.1555	2.5089	3.0557	2.7694	2.6184	3.0688	3.7893	2.4959
C8	2.4488	2.6260	2.5466	2.7963	2.8204	1.5344	2.1555		1.0980	1.1007	1.5301	2.1774	2.1686	2.1806	3.4921
H9	3.3813	3.6066	2.7465	3.0797	2.5711	2.1567	2.5089	1.0980		1.7575	2.1716	2.5127	3.0786	2.5367	3.7581
H10	2.7380	2.5040	2.7675	2.5645	3.1498	2.1518	3.0557	1.1007	1.7575		2.1681	3.0831	2.5436	2.4912	3.7579
C11	2.9474	3.2535	3.9158	4.2303	4.2365	2.5542	2.7694	1.5301	2.1716	2.1681		1.0960	1.0937	1.0946	4.7150
H12	3.3500	3.9036	4.2503	4.7982	4.4455	2.8472	2.6184	2.1774	2.5127	3.0831	1.0960		1.7674	1.7707	4.9384
H13	2.5953	2.8332	4.2127	4.4474	4.7694	2.7754	3.0688	2.1686	3.0786	2.5436	1.0937	1.7674		1.7772	4.8692
H14	3.9351	4.0813	4.7216	4.8942	4.9317	3.5056	3.7893	2.1806	2.5367	2.4912	1.0946	1.7707	1.7772		5.6193
H15	2.6565	2.9009	1.0937	1.7755	1.7786	2.1668	2.4959	3.4921	3.7581	3.7579	4.7150	4.9384	4.8692	5.6193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.011	O1	C6	H7	103.714
O1	C6	C8	111.278	H2	O1	C6	106.686
C3	C6	H7	109.151	C3	C6	C8	112.448
H4	C3	H5	107.649	H4	C3	C6	110.642
H4	C3	H15	108.221	H5	C3	C6	111.269
H5	C3	H15	108.666	C6	C3	H15	110.293
C6	C8	H9	108.894	C6	C8	H10	108.363
C6	C8	C11	112.915	H7	C6	C8	108.836
C8	C11	H12	110.937	C8	C11	H13	110.380
C8	C11	H14	111.285	H9	C8	H10	106.132
H9	C8	C11	110.362	H10	C8	C11	109.927
H12	C11	H13	107.636	H12	C11	H14	107.868
H13	C11	H14	108.611

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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