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	hartrees
Energy at 0K	-233.676089
Energy at 298.15K	-233.687230
Nuclear repulsion energy	193.666082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3675	15.91
2	A	3120	3001	40.88
3	A	3119	2999	5.72
4	A	3102	2983	47.77
5	A	3096	2977	30.17
6	A	3054	2937	23.68
7	A	3037	2921	52.41
8	A	3037	2920	8.55
9	A	3023	2907	11.97
10	A	3003	2888	18.04
11	A	1501	1444	6.92
12	A	1490	1432	14.11
13	A	1487	1430	0.33
14	A	1486	1429	4.64
15	A	1471	1415	0.30
16	A	1414	1360	33.77
17	A	1401	1348	15.52
18	A	1396	1342	6.72
19	A	1386	1333	3.32
20	A	1333	1282	2.39
21	A	1319	1269	3.69
22	A	1256	1207	6.64
23	A	1183	1137	19.16
24	A	1136	1092	18.76
25	A	1090	1048	71.15
26	A	1049	1009	2.34
27	A	1002	964	19.25
28	A	976	938	10.39
29	A	925	890	11.09
30	A	817	786	5.45
31	A	771	742	0.48
32	A	494	475	10.72
33	A	458	440	5.65
34	A	373	359	7.36
35	A	265	255	95.97
36	A	250	240	2.84
37	A	228	219	8.15
38	A	214	206	0.45
39	A	119	114	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.532	1.406	0.056
H2	-0.683	1.440	1.005
C3	-1.787	-0.672	-0.010
H4	-1.942	-0.730	1.072
H5	-1.790	-1.692	-0.400
C6	-0.479	0.035	-0.329
H7	-0.350	0.070	-1.415
C8	0.727	-0.673	0.282
H9	0.704	-1.725	-0.020
H10	0.614	-0.669	1.373
C11	2.059	-0.048	-0.107
H12	2.224	-0.116	-1.185
H13	2.086	1.007	0.164
H14	2.893	-0.550	0.388
H15	-2.627	-0.131	-0.446

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9619	2.4285	2.7541	3.3748	1.4249	1.9954	2.4410	3.3669	2.7116	2.9755	3.3834	2.6504	3.9577	2.6473
H2	0.9619		2.5903	2.5100	3.6071	1.9480	2.8009	2.6413	3.6042	2.5028	3.3121	3.9579	2.9261	4.1384	2.8909
C3	2.4285	2.5903		1.0946	1.0921	1.5202	2.1422	2.5309	2.7039	2.7706	3.8973	4.2158	4.2251	4.6978	1.0905
H4	2.7541	2.5100	1.0946		1.7650	2.1650	3.0594	2.7845	3.0301	2.5744	4.2266	4.7775	4.4802	4.8863	1.7699
H5	3.3748	3.6071	1.0921	1.7650		2.1695	2.4918	2.8003	2.5232	3.1579	4.1960	4.3832	4.7576	4.8842	1.7713
C6	1.4249	1.9480	1.5202	2.1650	2.1695		1.0947	1.5261	2.1430	2.1415	2.5493	2.8392	2.7876	3.4964	2.1579
H7	1.9954	2.8009	2.1422	3.0594	2.4918	1.0947		2.1429	2.5062	3.0414	2.7441	2.5907	3.0512	3.7617	2.4830
C8	2.4410	2.6413	2.5309	2.7845	2.8003	1.5261	2.1429		1.0946	1.0974	1.5215	2.1680	2.1644	2.1715	3.4752
H9	3.3669	3.6042	2.7039	3.0301	2.5232	2.1430	2.5062	1.0946		1.7503	2.1579	2.5016	3.0680	2.5176	3.7172
H10	2.7116	2.5028	2.7706	2.5744	3.1579	2.1415	3.0414	1.0974	1.7503		2.1597	3.0727	2.5377	2.4856	3.7556
C11	2.9755	3.3121	3.8973	4.2266	4.1960	2.5493	2.7441	1.5215	2.1579	2.1597		1.0927	1.0904	1.0914	4.6995
H12	3.3834	3.9579	4.2158	4.7775	4.3832	2.8392	2.5907	2.1680	2.5016	3.0727	1.0927		1.7611	1.7634	4.9070
H13	2.6504	2.9261	4.2251	4.4802	4.7576	2.7876	3.0512	2.1644	3.0680	2.5377	1.0904	1.7611		1.7682	4.8877
H14	3.9577	4.1384	4.6978	4.8863	4.8842	3.4964	3.7617	2.1715	2.5176	2.4856	1.0914	1.7634	1.7682		5.5984
H15	2.6473	2.8909	1.0905	1.7699	1.7713	2.1579	2.4830	3.4752	3.7172	3.7556	4.6995	4.9070	4.8877	5.5984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.051	O1	C6	H7	103.961
O1	C6	C8	111.568	H2	O1	C6	107.823
C3	C6	H7	108.925	C3	C6	C8	112.360
H4	C3	H5	107.642	H4	C3	C6	110.733
H4	C3	H15	108.194	H5	C3	C6	111.244
H5	C3	H15	108.505	C6	C3	H15	110.413
C6	C8	H9	108.589	C6	C8	H10	108.317
C6	C8	C11	113.543	H7	C6	C8	108.577
C8	C11	H12	110.996	C8	C11	H13	110.849
C8	C11	H14	111.351	H9	C8	H10	105.965
H9	C8	C11	110.075	H10	C8	C11	110.053
H12	C11	H13	107.545	H12	C11	H14	107.675
H13	C11	H14	108.270

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

using model chemistry: B3PW91/cc-pVTZ

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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Number	Element	Mulliken
1	O	-0.349
2	H	0.190
3	C	-0.273
4	H	0.075
5	H	0.083
6	C	0.108
7	H	0.073
8	C	-0.154
9	H	0.078
10	H	0.074
11	C	-0.279
12	H	0.085
13	H	0.096
14	H	0.090
15	H	0.103

<r²>	145.953
(<r²>)^1/2	12.081

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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