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	hartrees
Energy at 0K	-232.851312
Energy at 298.15K	-232.862679
HF Energy	-232.143565
Nuclear repulsion energy	193.108941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3573	21.75
2	A	3191	3009	35.76
3	A	3189	3008	13.89
4	A	3181	3000	51.14
5	A	3177	2996	11.70
6	A	3162	2982	25.19
7	A	3107	2930	18.72
8	A	3095	2918	14.76
9	A	3091	2915	19.39
10	A	3049	2875	44.26
11	A	1581	1491	13.14
12	A	1569	1479	4.99
13	A	1566	1477	0.39
14	A	1559	1470	5.10
15	A	1552	1463	0.70
16	A	1477	1393	13.81
17	A	1461	1378	3.01
18	A	1453	1371	26.50
19	A	1429	1348	3.22
20	A	1413	1332	7.62
21	A	1367	1289	0.86
22	A	1288	1215	13.16
23	A	1240	1169	0.56
24	A	1198	1129	3.05
25	A	1151	1085	9.64
26	A	1102	1039	110.01
27	A	1007	949	0.13
28	A	984	928	8.53
29	A	959	904	0.52
30	A	929	876	9.17
31	A	846	798	6.89
32	A	501	473	6.22
33	A	433	408	2.49
34	A	373	351	23.63
35	A	326	307	88.83
36	A	270	254	10.87
37	A	257	243	26.41
38	A	233	220	1.28
39	A	129	121	4.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.003	-0.349
C2	-0.770	-0.703	0.236
C3	1.724	-0.750	0.030
C4	0.515	1.458	0.105
O5	-2.004	-0.118	-0.160
H6	0.335	-0.015	-1.440
H7	1.687	-1.790	-0.310
H8	2.604	-0.279	-0.419
H9	1.864	-0.753	1.117
H10	-0.372	2.014	-0.215
H11	0.591	1.520	1.197
H12	1.389	1.961	-0.321
H13	-0.801	-1.736	-0.124
H14	-0.673	-0.741	1.334
H15	-2.110	0.712	0.328

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5264	1.5276	1.5259	2.4644	1.0975	2.1783	2.1735	2.1724	2.1772	2.1709	2.1715	2.1546	2.1562	2.7420
C2	1.5264		2.5033	2.5181	1.4221	2.1224	2.7417	3.4634	2.7776	2.7833	2.7782	3.4739	1.0947	1.1028	1.9517
C3	1.5276	2.5033		2.5185	3.7863	2.1521	1.0952	1.0943	1.0960	3.4777	2.7928	2.7532	2.7160	2.7295	4.1149
C4	1.5259	2.5181	2.5185		2.9832	2.1426	3.4780	2.7669	2.7813	1.0946	1.0969	1.0943	3.4629	2.7861	2.7386
O5	2.4644	1.4221	3.7863	2.9832		2.6683	4.0549	4.6183	4.1223	2.6855	3.3551	3.9824	2.0169	2.0956	0.9687
H6	1.0975	2.1224	2.1521	2.1426	2.6683		2.5008	2.5025	3.0696	2.4739	3.0625	2.5038	2.4468	3.0399	3.1040
H7	2.1783	2.7417	1.0952	3.4780	4.0549	2.5008		1.7711	1.7729	4.3267	3.7989	3.7622	2.4959	3.0621	4.5924
H8	2.1735	3.4634	1.0943	2.7669	4.6183	2.5025	1.7711		1.7701	3.7627	3.1468	2.5494	3.7162	3.7458	4.8753
H9	2.1724	2.7776	1.0960	2.7813	4.1223	3.0696	1.7729	1.7701		3.7991	2.6070	3.1077	3.0997	2.5464	4.3088
H10	2.1772	2.7833	3.4777	1.0946	2.6855	2.4739	4.3267	3.7627	3.7991		1.7790	1.7653	3.7764	3.1755	2.2387
H11	2.1709	2.7782	2.7928	1.0969	3.3551	3.0625	3.7989	3.1468	2.6070	1.7790		1.7709	3.7800	2.5944	2.9504
H12	2.1715	3.4739	2.7532	1.0943	3.9824	2.5038	3.7622	2.5494	3.1077	1.7653	1.7709		4.3018	3.7807	3.7719
H13	2.1546	1.0947	2.7160	3.4629	2.0169	2.4468	2.4959	3.7162	3.0997	3.7764	3.7800	4.3018		1.7698	2.8134
H14	2.1562	1.1028	2.7295	2.7861	2.0956	3.0399	3.0621	3.7458	2.5464	3.1755	2.5944	3.7807	1.7698		2.2785
H15	2.7420	1.9517	4.1149	2.7386	0.9687	3.1040	4.5924	4.8753	4.3088	2.2387	2.9504	3.7719	2.8134	2.2785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.356	C1	C2	H13	109.472
C1	C2	H14	109.127	C1	C3	H7	111.242
C1	C3	H8	110.910	C1	C3	H9	110.722
C1	C4	H10	111.296	C1	C4	H11	110.663
C1	C4	H12	110.863	C2	C1	C3	110.112
C2	C1	C4	111.173	C2	C1	H6	106.835
C2	O5	H15	107.939	C3	C1	C4	111.137
C3	C1	H6	109.040	C4	C1	H6	108.411
O5	C2	H13	105.797	O5	C2	H14	111.565
H7	C3	H8	107.981	H7	C3	H9	108.022
H8	C3	H9	107.828	H10	C4	H11	108.540
H10	C4	H12	107.508	H11	C4	H12	107.839
H13	C2	H14	107.293

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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