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	hartrees
Energy at 0K	-232.952304
Energy at 298.15K	-232.963619
HF Energy	-232.196569
Nuclear repulsion energy	193.640628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3620	11.72
2	A	3187	3029	22.34
3	A	3179	3021	18.36
4	A	3163	3006	41.92
5	A	3155	2998	34.99
6	A	3118	2963	25.57
7	A	3105	2951	13.51
8	A	3081	2928	24.19
9	A	3066	2914	21.37
10	A	3053	2901	20.43
11	A	1547	1470	9.78
12	A	1537	1460	19.65
13	A	1534	1457	1.40
14	A	1532	1456	5.43
15	A	1518	1442	0.50
16	A	1455	1383	32.45
17	A	1444	1372	25.73
18	A	1438	1366	11.16
19	A	1422	1351	5.42
20	A	1374	1306	5.67
21	A	1348	1281	1.67
22	A	1291	1227	6.84
23	A	1214	1153	15.55
24	A	1168	1110	20.97
25	A	1119	1064	73.73
26	A	1079	1026	1.05
27	A	1025	974	18.72
28	A	998	948	9.57
29	A	948	901	9.46
30	A	839	797	6.14
31	A	790	751	0.49
32	A	510	485	18.33
33	A	472	449	9.94
34	A	387	368	17.89
35	A	303	288	118.97
36	A	264	250	0.42
37	A	246	234	2.42
38	A	225	214	0.09
39	A	118	112	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.510	1.403	0.059
H2	-0.647	1.415	1.013
C3	-1.794	-0.655	-0.007
H4	-1.939	-0.700	1.078
H5	-1.815	-1.679	-0.391
C6	-0.477	0.033	-0.337
H7	-0.350	0.073	-1.424
C8	0.719	-0.687	0.277
H9	0.696	-1.739	-0.034
H10	0.598	-0.684	1.370
C11	2.051	-0.050	-0.104
H12	2.214	-0.110	-1.184
H13	2.065	1.004	0.176
H14	2.886	-0.552	0.390
H15	-2.625	-0.098	-0.442

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9636	2.4273	2.7399	3.3778	1.4271	1.9986	2.4348	3.3668	2.7022	2.9485	3.3542	2.6075	3.9322	2.6421
H2	0.9636		2.5774	2.4798	3.5934	1.9397	2.7979	2.6129	3.5843	2.4665	3.2664	3.9157	2.8669	4.0911	2.8846
C3	2.4273	2.5774		1.0959	1.0937	1.5217	2.1506	2.5287	2.7155	2.7597	3.8929	4.2120	4.2040	4.6973	1.0917
H4	2.7399	2.4798	1.0959		1.7704	2.1629	3.0640	2.7765	3.0437	2.5542	4.2121	4.7659	4.4441	4.8762	1.7732
H5	3.3778	3.5934	1.0937	1.7704		2.1734	2.5072	2.8023	2.5378	3.1491	4.2053	4.3959	4.7515	4.8971	1.7772
C6	1.4271	1.9397	1.5217	2.1629	2.1734		1.0954	1.5254	2.1464	2.1410	2.5401	2.8246	2.7691	3.4902	2.1545
H7	1.9986	2.7979	2.1506	3.0640	2.5072	1.0954		2.1484	2.5121	3.0462	2.7424	2.5812	3.0425	3.7620	2.4844
C8	2.4348	2.6129	2.5287	2.7765	2.8023	1.5254	2.1484		1.0966	1.0994	1.5250	2.1685	2.1640	2.1740	3.4710
H9	3.3668	3.5843	2.7155	3.0437	2.5378	2.1464	2.5121	1.0966		1.7587	2.1660	2.5055	3.0725	2.5261	3.7271
H10	2.7022	2.4665	2.7597	2.5542	3.1491	2.1410	3.0462	1.0994	1.7587		2.1644	3.0759	2.5349	2.4921	3.7438
C11	2.9485	3.2664	3.8929	4.2121	4.2053	2.5401	2.7424	1.5250	2.1660	2.1644		1.0937	1.0908	1.0928	4.6884
H12	3.3542	3.9157	4.2120	4.7659	4.3959	2.8246	2.5812	2.1685	2.5055	3.0759	1.0937		1.7644	1.7679	4.8955
H13	2.6075	2.8669	4.2040	4.4441	4.7515	2.7691	3.0425	2.1640	3.0725	2.5349	1.0908	1.7644		1.7729	4.8570
H14	3.9322	4.0911	4.6973	4.8762	4.8971	3.4902	3.7620	2.1740	2.5261	2.4921	1.0928	1.7679	1.7729		5.5920
H15	2.6421	2.8846	1.0917	1.7732	1.7772	2.1545	2.4844	3.4710	3.7271	3.7438	4.6884	4.8955	4.8570	5.5920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.764	O1	C6	H7	104.036
O1	C6	C8	111.064	H2	O1	C6	106.854
C3	C6	H7	109.447	C3	C6	C8	112.173
H4	C3	H5	107.915	H4	C3	C6	110.390
H4	C3	H15	108.300	H5	C3	C6	111.362
H5	C3	H15	108.824	C6	C3	H15	109.967
C6	C8	H9	108.797	C6	C8	H10	108.214
C6	C8	C11	112.752	H7	C6	C8	109.022
C8	C11	H12	110.729	C8	C11	H13	110.543
C8	C11	H14	111.221	H9	C8	H10	106.431
H9	C8	C11	110.358	H10	C8	C11	110.066
H12	C11	H13	107.745	H12	C11	H14	107.911
H13	C11	H14	108.573

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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