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	hartrees
Energy at 0K	-232.560643
Energy at 298.15K	-232.571746
HF Energy	-232.087370
Nuclear repulsion energy	189.044479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3494	7.41
2	A	3141	3025	40.40
3	A	3137	3021	31.87
4	A	3124	3008	102.46
5	A	3117	3002	17.53
6	A	3101	2987	5.96
7	A	3071	2957	22.26
8	A	3023	2911	26.95
9	A	3014	2903	63.56
10	A	3011	2900	6.75
11	A	1550	1493	8.23
12	A	1538	1481	16.15
13	A	1537	1480	1.04
14	A	1533	1476	7.25
15	A	1516	1460	1.29
16	A	1456	1403	4.09
17	A	1454	1400	14.80
18	A	1424	1371	10.02
19	A	1414	1362	23.19
20	A	1367	1317	1.11
21	A	1344	1294	5.94
22	A	1279	1232	4.48
23	A	1208	1163	7.90
24	A	1151	1109	15.18
25	A	1087	1046	55.24
26	A	1040	1002	1.63
27	A	1025	987	18.69
28	A	1000	963	21.74
29	A	900	866	27.05
30	A	838	807	10.64
31	A	767	739	7.49
32	A	488	470	10.29
33	A	451	435	9.45
34	A	367	353	7.34
35	A	293	282	151.36
36	A	248	239	5.25
37	A	227	218	8.09
38	A	204	197	0.69
39	A	111	107	0.22

Atom	x (Å)	y (Å)	z (Å)
O1	-0.549	1.455	0.056
H2	-0.744	1.524	1.021
C3	-1.824	-0.701	-0.017
H4	-1.977	-0.762	1.078
H5	-1.827	-1.730	-0.422
C6	-0.481	0.009	-0.340
H7	-0.334	0.075	-1.432
C8	0.747	-0.685	0.316
H9	0.731	-1.759	0.041
H10	0.637	-0.628	1.420
C11	2.102	-0.048	-0.122
H12	2.257	-0.180	-1.209
H13	2.106	1.033	0.097
H14	2.948	-0.523	0.406
H15	-2.664	-0.141	-0.462

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9868	2.5059	2.8282	3.4650	1.5009	2.0402	2.5159	3.4601	2.7580	3.0526	3.4855	2.6886	4.0333	2.6995
H2	0.9868		2.6824	2.5980	3.7207	2.0534	2.8775	2.7570	3.7304	2.5879	3.4462	4.1088	3.0357	4.2661	2.9424
C3	2.5059	2.6824		1.1076	1.1055	1.5526	2.1956	2.5927	2.7664	2.8505	3.9811	4.2833	4.2968	4.7944	1.1033
H4	2.8282	2.5980	1.1076		1.7913	2.2005	3.1138	2.8299	3.0669	2.6396	4.3114	4.8475	4.5667	4.9769	1.7971
H5	3.4650	3.7207	1.1055	1.7913		2.2004	2.5507	2.8747	2.6005	3.2676	4.2844	4.4390	4.8344	4.9950	1.7963
C6	1.5009	2.0534	1.5526	2.2005	2.2004		1.1031	1.5564	2.1779	2.1803	2.5930	2.8793	2.8166	3.5501	2.1909
H7	2.0402	2.8775	2.1956	3.1138	2.5507	1.1031		2.1915	2.5827	3.0931	2.7684	2.6135	3.0345	3.8094	2.5322
C8	2.5159	2.7570	2.5927	2.8299	2.8747	1.5564	2.1915		1.1087	1.1106	1.5600	2.2050	2.2014	2.2090	3.5408
H9	3.4601	3.7304	2.7664	3.0669	2.6005	2.1779	2.5827	1.1087		1.7857	2.1985	2.5270	3.1126	2.5646	3.7948
H10	2.7580	2.5879	2.8505	2.6396	3.2676	2.1803	3.0931	1.1106	1.7857		2.2048	3.1206	2.5821	2.5263	3.8306
C11	3.0526	3.4462	3.9811	4.3114	4.2844	2.5930	2.7684	1.5600	2.1985	2.2048		1.1058	1.1029	1.1052	4.7787
H12	3.4855	4.1088	4.2833	4.8475	4.4390	2.8793	2.6135	2.2050	2.5270	3.1206	1.1058		1.7889	1.7903	4.9774
H13	2.6886	3.0357	4.2968	4.5667	4.8344	2.8166	3.0345	2.2014	3.1126	2.5821	1.1029	1.7889		1.7960	4.9437
H14	4.0333	4.2661	4.7944	4.9769	4.9950	3.5501	3.8094	2.2090	2.5646	2.5263	1.1052	1.7903	1.7960		5.6919
H15	2.6995	2.9424	1.1033	1.7971	1.7963	2.1909	2.5322	3.5408	3.7948	3.8306	4.7787	4.9774	4.9437	5.6919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.290	O1	C6	H7	102.075
O1	C6	C8	110.739	H2	O1	C6	109.524
C3	C6	H7	110.387	C3	C6	C8	113.009
H4	C3	H5	108.080	H4	C3	C6	110.510
H4	C3	H15	108.744	H5	C3	C6	110.620
H5	C3	H15	108.822	C6	C3	H15	110.008
C6	C8	H9	108.438	C6	C8	H10	108.520
C6	C8	C11	112.624	H7	C6	C8	109.804
C8	C11	H12	110.457	C8	C11	H13	110.343
C8	C11	H14	110.807	H9	C8	H10	107.150
H9	C8	C11	109.777	H10	C8	C11	110.163
H12	C11	H13	108.173	H12	C11	H14	108.134
H13	C11	H14	108.850

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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