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	hartrees
Energy at 0K	-232.556631
Energy at 298.15K	-232.567682
Nuclear repulsion energy	188.767995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3529	9.95
2	A	3139	3023	47.46
3	A	3120	3004	65.84
4	A	3115	3001	21.83
5	A	3110	2995	67.45
6	A	3103	2989	17.98
7	A	3057	2945	14.95
8	A	3013	2902	66.73
9	A	3009	2898	15.49
10	A	3007	2896	37.38
11	A	1554	1497	17.97
12	A	1544	1487	7.70
13	A	1537	1480	5.40
14	A	1534	1478	2.06
15	A	1525	1469	0.53
16	A	1463	1409	12.08
17	A	1444	1391	13.57
18	A	1422	1370	9.12
19	A	1406	1354	1.04
20	A	1364	1313	10.10
21	A	1346	1296	0.99
22	A	1263	1217	10.71
23	A	1222	1177	1.74
24	A	1166	1123	8.95
25	A	1112	1071	21.81
26	A	1006	969	42.60
27	A	987	951	7.40
28	A	954	919	14.74
29	A	938	904	45.78
30	A	915	881	2.36
31	A	807	778	9.90
32	A	473	455	3.83
33	A	423	407	1.65
34	A	355	342	8.18
35	A	285	274	138.93
36	A	249	240	27.47
37	A	231	223	18.53
38	A	199	192	1.52
39	A	101	97	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.003	-0.356
C2	-0.772	-0.725	0.251
C3	1.764	-0.772	0.026
C4	0.542	1.492	0.110
O5	-2.070	-0.117	-0.161
H6	0.342	-0.015	-1.457
H7	1.712	-1.825	-0.309
H8	2.646	-0.304	-0.447
H9	1.917	-0.764	1.123
H10	-0.322	2.076	-0.256
H11	0.571	1.554	1.216
H12	1.456	1.972	-0.283
H13	-0.840	-1.756	-0.129
H14	-0.696	-0.749	1.359
H15	-2.197	0.755	0.278

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5560	1.5623	1.5617	2.5431	1.1081	2.2153	2.2075	2.2113	2.2185	2.2107	2.2062	2.2002	2.2015	2.8348
C2	1.5560		2.5458	2.5803	1.4918	2.1595	2.7739	3.5138	2.8265	2.8815	2.8153	3.5383	1.1010	1.1103	2.0543
C3	1.5623	2.5458		2.5743	3.8942	2.1893	1.1062	1.1052	1.1075	3.5419	2.8726	2.7785	2.7871	2.7978	4.2520
C4	1.5617	2.5803	2.5743		3.0796	2.1830	3.5424	2.8224	2.8294	1.1056	1.1083	1.1052	3.5372	2.8482	2.8405
O5	2.5431	1.4918	3.8942	3.0796		2.7410	4.1530	4.7292	4.2383	2.8059	3.4152	4.1005	2.0498	2.1438	0.9842
H6	1.1081	2.1595	2.1893	2.1830	2.7410		2.5439	2.5324	3.1137	2.5010	3.1080	2.5620	2.4885	3.0896	3.1701
H7	2.2153	2.7739	1.1062	3.5424	4.1530	2.5439		1.7903	1.7940	4.4002	3.8793	3.8057	2.5590	3.1209	4.7202
H8	2.2075	3.5138	1.1052	2.8224	4.7292	2.5324	1.7903		1.7907	3.8101	3.2445	2.5736	3.7894	3.8248	5.0101
H9	2.2113	2.8265	1.1075	2.8294	4.2383	3.1137	1.7940	1.7907		3.8707	2.6822	3.1103	3.1855	2.6236	4.4654
H10	2.2185	2.8815	3.5419	1.1056	2.8059	2.5010	4.4002	3.8101	3.8707		1.7998	1.7820	3.8686	3.2754	2.3542
H11	2.2107	2.8153	2.8726	1.1083	3.4152	3.1080	3.8793	3.2445	2.6822	1.7998		1.7909	3.8410	2.6324	3.0292
H12	2.2062	3.5383	2.7785	1.1052	4.1005	2.5620	3.8057	2.5736	3.1103	1.7820	1.7909		4.3805	3.8381	3.8907
H13	2.2002	1.1010	2.7871	3.5372	2.0498	2.4885	2.5590	3.7894	3.1855	3.8686	3.8410	4.3805		1.8019	2.8829
H14	2.2015	1.1103	2.7978	2.8482	2.1438	3.0896	3.1209	3.8248	2.6236	3.2754	2.6324	3.8381	1.8019		2.3834
H15	2.8348	2.0543	4.2520	2.8405	0.9842	3.1701	4.7202	5.0101	4.4654	2.3542	3.0292	3.8907	2.8829	2.3834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.090	C1	C2	H13	110.637
C1	C2	H14	110.197	C1	C3	H7	111.082
C1	C3	H8	110.526	C1	C3	H9	110.690
C1	C4	H10	111.409	C1	C4	H11	110.637
C1	C4	H12	110.469	C2	C1	C3	109.457
C2	C1	C4	111.712	C2	C1	H6	107.109
C2	O5	H15	110.453	C3	C1	C4	110.983
C3	C1	H6	108.953	C4	C1	H6	108.510
O5	C2	H13	103.451	O5	C2	H14	110.088
H7	C3	H8	108.106	H7	C3	H9	108.277
H8	C3	H9	108.053	H10	C4	H11	108.772
H10	C4	H12	107.421	H11	C4	H12	108.012
H13	C2	H14	109.145

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

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 (1-Propanol, 2-methyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)