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	hartrees
Energy at 0K	-231.355930
Energy at 298.15K	-231.367344
HF Energy	-230.866518
Nuclear repulsion energy	191.563874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3303	2.53
2	A	3190	3035	14.49
3	A	3174	3020	16.74
4	A	3159	3005	50.66
5	A	3153	2999	21.33
6	A	3128	2975	10.02
7	A	3116	2964	11.81
8	A	3091	2940	20.21
9	A	3077	2927	14.52
10	A	3063	2914	15.09
11	A	1616	1538	5.94
12	A	1600	1522	8.31
13	A	1598	1520	2.86
14	A	1595	1517	7.71
15	A	1582	1505	1.03
16	A	1485	1413	0.90
17	A	1485	1413	17.43
18	A	1438	1368	14.66
19	A	1433	1363	16.40
20	A	1406	1338	6.13
21	A	1395	1327	2.06
22	A	1325	1260	5.05
23	A	1226	1166	3.50
24	A	1158	1101	20.07
25	A	1116	1062	44.14
26	A	1052	1000	9.57
27	A	1025	976	15.18
28	A	1020	970	15.62
29	A	920	875	18.59
30	A	848	807	6.44
31	A	782	744	3.26
32	A	495	471	12.63
33	A	453	431	8.50
34	A	379	360	103.71
35	A	361	344	41.51
36	A	265	252	2.15
37	A	256	244	1.23
38	A	234	223	0.11
39	A	141	134	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-0.453	1.437	0.055
H2	-0.591	1.438	1.041
C3	-1.836	-0.627	0.011
H4	-1.945	-0.671	1.102
H5	-1.901	-1.646	-0.385
C6	-0.482	0.013	-0.353
H7	-0.369	0.054	-1.441
C8	0.715	-0.748	0.256
H9	0.706	-1.782	-0.108
H10	0.580	-0.782	1.347
C11	2.052	-0.050	-0.089
H12	2.253	-0.129	-1.164
H13	1.963	1.008	0.166
H14	2.889	-0.496	0.457
H15	-2.650	-0.025	-0.402

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9957	2.4847	2.7867	3.4343	1.4816	2.0393	2.4859	3.4259	2.7678	2.9171	3.3563	2.4569	3.8821	2.6782
H2	0.9957		2.6223	2.5072	3.6415	1.9967	2.8507	2.6647	3.6573	2.5283	3.2371	3.9253	2.7340	4.0241	2.9093
C3	2.4847	2.6223		1.0976	1.0949	1.5409	2.1732	2.5653	2.7950	2.7653	3.9315	4.2836	4.1389	4.7477	1.0938
H4	2.7867	2.5072	1.0976		1.7783	2.1740	3.0784	2.7925	3.1196	2.5397	4.2170	4.8017	4.3556	4.8804	1.7822
H5	3.4343	3.6415	1.0949	1.7783		2.1832	2.5205	2.8389	2.6256	3.1468	4.2731	4.4908	4.7201	4.9975	1.7860
C6	1.4816	1.9967	1.5409	2.1740	2.1832		1.0941	1.5441	2.1674	2.1571	2.5488	2.8569	2.6908	3.5047	2.1688
H7	2.0393	2.8507	2.1732	3.0784	2.5205	1.0941		2.1672	2.5106	3.0614	2.7743	2.6431	2.9885	3.8102	2.5082
C8	2.4859	2.6647	2.5653	2.7925	2.8389	1.5441	2.1672		1.0967	1.1001	1.5473	2.1832	2.1564	2.1980	3.5043
H9	3.4259	3.6573	2.7950	3.1196	2.6256	2.1674	2.5106	1.0967		1.7710	2.1934	2.4982	3.0726	2.5958	3.8004
H10	2.7678	2.5283	2.7653	2.5397	3.1468	2.1571	3.0614	1.1001	1.7710		2.1830	3.0873	2.5517	2.4911	3.7507
C11	2.9171	3.2371	3.9315	4.2170	4.2731	2.5488	2.7743	1.5473	2.1934	2.1830		1.0958	1.0923	1.0946	4.7127
H12	3.3563	3.9253	4.2836	4.8017	4.4908	2.8569	2.6431	2.1832	2.4982	3.0873	1.0958		1.7736	1.7792	4.9637
H13	2.4569	2.7340	4.1389	4.3556	4.7201	2.6908	2.9885	2.1564	3.0726	2.5517	1.0923	1.7736		1.7900	4.7618
H14	3.8821	4.0241	4.7477	4.8804	4.9975	3.5047	3.8102	2.1980	2.5958	2.4911	1.0946	1.7792	1.7900		5.6254
H15	2.6782	2.9093	1.0938	1.7822	1.7860	2.1688	2.5082	3.5043	3.8004	3.7507	4.7127	4.9637	4.7618	5.6254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.575	O1	C6	H7	103.675
O1	C6	C8	110.474	H2	O1	C6	105.742
C3	C6	H7	109.966	C3	C6	C8	112.513
H4	C3	H5	108.406	H4	C3	C6	109.827
H4	C3	H15	108.830	H5	C3	C6	110.716
H5	C3	H15	109.382	C6	C3	H15	109.644
C6	C8	H9	109.143	C6	C8	H10	108.158
C6	C8	C11	111.074	H7	C6	C8	109.269
C8	C11	H12	110.210	C8	C11	H13	108.326
C8	C11	H14	111.454	H9	C8	H10	107.444
H9	C8	C11	110.960	H10	C8	C11	109.950
H12	C11	H13	108.301	H12	C11	H14	108.633
H13	C11	H14	109.864

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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