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	hartrees
Energy at 0K	-232.959646
Energy at 298.15K	-232.971022
Nuclear repulsion energy	193.695366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3651	20.35
2	A	3224	3013	34.38
3	A	3222	3011	16.62
4	A	3213	3002	51.70
5	A	3209	2999	11.42
6	A	3186	2977	29.72
7	A	3135	2930	18.05
8	A	3120	2915	16.38
9	A	3116	2912	21.46
10	A	3073	2871	46.42
11	A	1579	1475	10.33
12	A	1567	1464	4.04
13	A	1563	1460	0.21
14	A	1556	1454	4.17
15	A	1550	1448	0.80
16	A	1475	1378	13.75
17	A	1458	1363	1.72
18	A	1451	1356	19.98
19	A	1428	1334	4.95
20	A	1409	1317	8.33
21	A	1366	1276	1.41
22	A	1287	1202	12.10
23	A	1240	1158	0.27
24	A	1198	1119	2.62
25	A	1150	1074	5.38
26	A	1106	1033	114.69
27	A	1006	940	0.16
28	A	985	920	7.93
29	A	958	895	0.35
30	A	927	867	8.70
31	A	847	791	6.16
32	A	502	469	5.76
33	A	429	401	1.73
34	A	370	346	21.65
35	A	323	302	81.24
36	A	267	250	7.14
37	A	257	240	32.90
38	A	233	218	1.88
39	A	128	120	4.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.003	-0.350
C2	-0.766	-0.706	0.229
C3	1.722	-0.747	0.033
C4	0.512	1.456	0.103
O5	-2.003	-0.115	-0.155
H6	0.343	-0.015	-1.437
H7	1.688	-1.782	-0.303
H8	2.599	-0.279	-0.409
H9	1.855	-0.748	1.115
H10	-0.366	2.010	-0.225
H11	0.573	1.516	1.191
H12	1.386	1.958	-0.307
H13	-0.805	-1.731	-0.139
H14	-0.672	-0.754	1.321
H15	-2.092	0.706	0.340

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5238	1.5239	1.5231	2.4652	1.0927	2.1719	2.1670	2.1638	2.1704	2.1631	2.1672	2.1523	2.1515	2.7279
C2	1.5238		2.4958	2.5149	1.4239	2.1179	2.7312	3.4520	2.7673	2.7827	2.7674	3.4668	1.0894	1.0973	1.9409
C3	1.5239	2.4958		2.5140	3.7826	2.1443	1.0893	1.0884	1.0905	3.4674	2.7889	2.7465	2.7176	2.7184	4.0928
C4	1.5231	2.5149	2.5140		2.9763	2.1366	3.4689	2.7623	2.7725	1.0885	1.0914	1.0885	3.4570	2.7868	2.7200
O5	2.4652	1.4239	3.7826	2.9763		2.6757	4.0523	4.6123	4.1109	2.6829	3.3331	3.9757	2.0116	2.0876	0.9629
H6	1.0927	2.1179	2.1443	2.1366	2.6757		2.4937	2.4935	3.0562	2.4641	3.0504	2.5015	2.4394	3.0308	3.0998
H7	2.1719	2.7312	1.0893	3.4689	4.0523	2.4937		1.7616	1.7631	4.3130	3.7880	3.7524	2.4988	3.0435	4.5708
H8	2.1670	3.4520	1.0884	2.7623	4.6123	2.4935	1.7616		1.7603	3.7505	3.1443	2.5468	3.7114	3.7312	4.8521
H9	2.1638	2.7673	1.0905	2.7725	4.1109	3.0562	1.7631	1.7603		3.7862	2.6025	3.0928	3.1013	2.5356	4.2777
H10	2.1704	2.7827	3.4674	1.0885	2.6829	2.4641	4.3130	3.7505	3.7862		1.7697	1.7550	3.7674	3.1809	2.2352
H11	2.1631	2.7674	2.7889	1.0914	3.3331	3.0504	3.7880	3.1443	2.6025	1.7697		1.7608	3.7700	2.5917	2.9130
H12	2.1672	3.4668	2.7465	1.0885	3.9757	2.5015	3.7524	2.5468	3.0928	1.7550	1.7608		4.2942	3.7734	3.7527
H13	2.1523	1.0894	2.7176	3.4570	2.0116	2.4394	2.4988	3.7114	3.1013	3.7674	3.7700	4.2942		1.7623	2.7976
H14	2.1515	1.0973	2.7184	2.7868	2.0876	3.0308	3.0435	3.7312	2.5356	3.1809	2.5917	3.7734	1.7623		2.2609
H15	2.7279	1.9409	4.0928	2.7200	0.9629	3.0998	4.5708	4.8521	4.2777	2.2352	2.9130	3.7527	2.7976	2.2609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.469	C1	C2	H13	109.784
C1	C2	H14	109.260	C1	C3	H7	111.349
C1	C3	H8	111.003	C1	C3	H9	110.626
C1	C4	H10	111.324	C1	C4	H11	110.562
C1	C4	H12	111.069	C2	C1	C3	109.956
C2	C1	C4	111.259	C2	C1	H6	106.932
C2	O5	H15	107.239	C3	C1	C4	111.192
C3	C1	H6	108.961	C4	C1	H6	108.408
O5	C2	H13	105.562	O5	C2	H14	111.136
H7	C3	H8	107.980	H7	C3	H9	107.968
H8	C3	H9	107.774	H10	C4	H11	108.548
H10	C4	H12	107.445	H11	C4	H12	107.754
H13	C2	H14	107.403

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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