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	hartrees
Energy at 0K	-231.405870
Energy at 298.15K	-231.417150
Nuclear repulsion energy	190.452115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3379	2.14
2	A	3093	2998	29.42
3	A	3088	2993	57.82
4	A	3085	2990	37.87
5	A	3078	2983	19.93
6	A	3074	2979	4.54
7	A	3043	2949	4.53
8	A	3016	2923	14.76
9	A	3013	2920	21.72
10	A	2975	2883	38.82
11	A	1593	1544	11.97
12	A	1581	1532	5.47
13	A	1575	1527	1.62
14	A	1573	1524	3.20
15	A	1566	1518	1.10
16	A	1479	1434	8.04
17	A	1459	1414	9.95
18	A	1429	1385	7.92
19	A	1423	1379	1.07
20	A	1414	1370	18.84
21	A	1365	1323	0.68
22	A	1291	1251	11.78
23	A	1225	1187	3.41
24	A	1171	1135	8.32
25	A	1123	1089	7.71
26	A	1024	992	46.43
27	A	993	962	6.41
28	A	970	940	11.72
29	A	943	914	15.62
30	A	915	887	7.44
31	A	801	776	6.86
32	A	477	462	3.57
33	A	425	412	3.06
34	A	378	366	43.49
35	A	328	318	49.46
36	A	262	254	1.33
37	A	239	232	10.01
38	A	232	225	50.48
39	A	112	109	11.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.002	-0.364
C2	-0.758	-0.740	0.236
C3	1.770	-0.732	0.036
C4	0.488	1.481	0.107
O5	-2.038	-0.125	-0.160
H6	0.350	-0.016	-1.458
H7	1.753	-1.777	-0.308
H8	2.644	-0.233	-0.408
H9	1.886	-0.726	1.131
H10	-0.435	1.992	-0.199
H11	0.580	1.527	1.204
H12	1.341	2.016	-0.335
H13	-0.799	-1.765	-0.154
H14	-0.647	-0.789	1.335
H15	-2.146	0.702	0.380

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5482	1.5516	1.5522	2.5118	1.1007	2.1988	2.1947	2.1890	2.1892	2.1905	2.1973	2.1808	2.1773	2.8008
C2	1.5482		2.5352	2.5495	1.4746	2.1497	2.7707	3.4986	2.7914	2.7849	2.8044	3.5103	1.0977	1.1057	2.0065
C3	1.5516	2.5352		2.5577	3.8609	2.1817	1.1006	1.0996	1.1014	3.5122	2.8078	2.8054	2.7751	2.7446	4.1839
C4	1.5522	2.5495	2.5577		3.0054	2.1703	3.5194	2.8015	2.8057	1.0993	1.1021	1.0993	3.5015	2.8194	2.7607
O5	2.5118	1.4746	3.8609	3.0054		2.7209	4.1386	4.6898	4.1748	2.6554	3.3825	4.0037	2.0559	2.1469	0.9927
H6	1.1007	2.1497	2.1817	2.1703	2.7209		2.5283	2.5321	3.0933	2.4968	3.0861	2.5240	2.4659	3.0651	3.1820
H7	2.1988	2.7707	1.1006	3.5194	4.1386	2.5283		1.7849	1.7873	4.3597	3.8187	3.8152	2.5569	3.0724	4.6714
H8	2.1947	3.4986	1.0996	2.8015	4.6898	2.5321	1.7849		1.7844	3.8047	3.1556	2.6001	3.7766	3.7652	4.9432
H9	2.1890	2.7914	1.1014	2.8057	4.1748	3.0933	1.7873	1.7844		3.8140	2.6054	3.1566	3.1531	2.5426	4.3430
H10	2.1892	2.7849	3.5122	1.0993	2.6554	2.4968	4.3597	3.8047	3.8140		1.7937	1.7814	3.7748	3.1832	2.2197
H11	2.1905	2.8044	2.8078	1.1021	3.3825	3.0861	3.8187	3.1556	2.6054	1.7937		1.7859	3.8188	2.6241	2.9648
H12	2.1973	3.5103	2.8054	1.0993	4.0037	2.5240	3.8152	2.6001	3.1566	1.7814	1.7859		4.3480	3.8221	3.7942
H13	2.1808	1.0977	2.7751	3.5015	2.0559	2.4659	2.5569	3.7766	3.1531	3.7748	3.8188	4.3480		1.7868	2.8608
H14	2.1773	1.1057	2.7446	2.8194	2.1469	3.0651	3.0724	3.7652	2.5426	3.1832	2.6241	3.8221	1.7868		2.3194
H15	2.8008	2.0065	4.1839	2.7607	0.9927	3.1820	4.6714	4.9432	4.3430	2.2197	2.9648	3.7942	2.8608	2.3194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.369	C1	C2	H13	109.851
C1	C2	H14	109.120	C1	C3	H7	110.860
C1	C3	H8	110.594	C1	C3	H9	110.039
C1	C4	H10	110.140	C1	C4	H11	110.072
C1	C4	H12	110.775	C2	C1	C3	109.743
C2	C1	C4	110.633	C2	C1	H6	107.287
C2	O5	H15	107.203	C3	C1	C4	110.990
C3	C1	H6	109.509	C4	C1	H6	108.592
O5	C2	H13	105.169	O5	C2	H14	111.820
H7	C3	H8	108.435	H7	C3	H9	108.515
H8	C3	H9	108.326	H10	C4	H11	109.130
H10	C4	H12	108.241	H11	C4	H12	108.431
H13	C2	H14	108.375

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

using model chemistry: QCISD/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 (1-Propanol, 2-methyl-)

using model chemistry: QCISD/3-21G

States and conformations

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