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	hartrees
Energy at 0K	-229.624694
Energy at 298.15K	-229.635579
Nuclear repulsion energy	187.414839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3664	57.53
2	A	3439	3439	4.44
3	A	3437	3437	5.78
4	A	3436	3436	2.34
5	A	3434	3434	3.60
6	A	3364	3364	6.86
7	A	3334	3334	3.67
8	A	3276	3276	3.70
9	A	3275	3275	2.89
10	A	3247	3247	13.63
11	A	1699	1699	2.15
12	A	1695	1695	0.97
13	A	1691	1691	0.66
14	A	1688	1688	0.31
15	A	1663	1663	0.91
16	A	1615	1615	12.32
17	A	1593	1593	0.18
18	A	1584	1584	0.84
19	A	1533	1533	1.38
20	A	1505	1505	5.84
21	A	1437	1437	13.74
22	A	1356	1356	3.60
23	A	1294	1294	2.18
24	A	1244	1244	1.22
25	A	1208	1208	1.36
26	A	1153	1153	10.15
27	A	1060	1060	0.36
28	A	1029	1029	1.75
29	A	1018	1018	0.57
30	A	967	967	3.10
31	A	868	868	3.48
32	A	487	487	3.56
33	A	434	434	7.70
34	A	367	367	17.72
35	A	348	348	35.91
36	A	267	267	0.73
37	A	228	228	1.40
38	A	213	213	0.12
39	A	91	91	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.460	0.002	-0.354
C2	-0.828	-0.671	0.283
C3	1.733	-0.841	0.011
C4	0.631	1.492	0.114
O5	-2.105	-0.101	-0.181
H6	0.335	-0.006	-1.464
H7	1.631	-1.885	-0.355
H8	2.642	-0.396	-0.451
H9	1.882	-0.870	1.113
H10	-0.238	2.113	-0.194
H11	0.727	1.548	1.220
H12	1.544	1.936	-0.337
H13	-0.855	-1.749	-0.017
H14	-0.742	-0.633	1.403
H15	-2.054	0.851	0.209

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5865	1.5705	1.5713	2.5726	1.1168	2.2214	2.2203	2.2211	2.2295	2.2227	2.2179	2.2148	2.2212	2.7122
C2	1.5865		2.5819	2.6144	1.4731	2.2012	2.8164	3.5575	2.8412	2.8855	2.8670	3.5792	1.1191	1.1238	1.9555
C3	1.5705	2.5819		2.5826	3.9141	2.1974	1.1116	1.1116	1.1120	3.5578	2.8605	2.8053	2.7430	2.8475	4.1530
C4	1.5713	2.6144	2.5826		3.1793	2.1958	3.5537	2.8157	2.8533	1.1117	1.1121	1.1114	3.5673	2.8396	2.7615
O5	2.5726	1.4731	3.9141	3.1793		2.7581	4.1443	4.7637	4.2613	2.8959	3.5638	4.1823	2.0750	2.1564	1.0299
H6	1.1168	2.2012	2.1974	2.1958	2.7581		2.5381	2.5499	3.1269	2.5363	3.1263	2.5510	2.5580	3.1257	3.0395
H7	2.2214	2.8164	1.1116	3.5537	4.1443	2.5381		1.8025	1.8024	4.4171	3.8843	3.8229	2.5125	3.2076	4.6247
H8	2.2203	3.5575	1.1116	2.8157	4.7637	2.5499	1.8025		1.8016	3.8286	3.1996	2.5803	3.7740	3.8653	4.9031
H9	2.2211	2.8412	1.1120	2.8533	4.2613	3.1269	1.8024	1.8016		3.8861	2.6815	3.1764	3.0881	2.6501	4.3895
H10	2.2295	2.8855	3.5578	1.1117	2.8959	2.5363	4.4171	3.8286	3.8861		1.8034	1.7971	3.9147	3.2169	2.2474
H11	2.2227	2.8670	2.8605	1.1121	3.5638	3.1263	3.8843	3.1996	2.6815	1.8034		1.8010	3.8600	2.6361	3.0398
H12	2.2179	3.5792	2.8053	1.1114	4.1823	2.5510	3.8229	2.5803	3.1764	1.7971	1.8010		4.4087	3.8545	3.7976
H13	2.2148	1.1191	2.7430	3.5673	2.0750	2.5580	2.5125	3.7740	3.0881	3.9147	3.8600	4.4087		1.8089	2.8720
H14	2.2212	1.1238	2.8475	2.8396	2.1564	3.1257	3.2076	3.8653	2.6501	3.2169	2.6361	3.8545	1.8089		2.3133
H15	2.7122	1.9555	4.1530	2.7615	1.0299	3.0395	4.6247	4.9031	4.3895	2.2474	3.0398	3.7976	2.8720	2.3133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.400	C1	C2	H13	108.653
C1	C2	H14	108.881	C1	C3	H7	110.670
C1	C3	H8	110.584	C1	C3	H9	110.627
C1	C4	H10	111.242	C1	C4	H11	110.688
C1	C4	H12	110.358	C2	C1	C3	109.738
C2	C1	C4	111.770	C2	C1	H6	107.761
C2	O5	H15	101.271	C3	C1	C4	110.574
C3	C1	H6	108.532	C4	C1	H6	108.360
O5	C2	H13	105.538	O5	C2	H14	111.567
H7	C3	H8	108.341	H7	C3	H9	108.300
H8	C3	H9	108.233	H10	C4	H11	108.378
H10	C4	H12	107.876	H11	C4	H12	108.192
H13	C2	H14	107.508

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

using model chemistry: QCISD/STO-3G

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/STO-3G

States and conformations

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