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	hartrees
Energy at 0K	-231.350916
Energy at 298.15K	-231.362269
Nuclear repulsion energy	191.009479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3368	3.13
2	A	3158	3014	26.30
3	A	3152	3009	41.94
4	A	3150	3007	45.07
5	A	3143	3000	21.18
6	A	3139	2997	3.30
7	A	3102	2961	5.87
8	A	3072	2932	12.37
9	A	3071	2931	20.77
10	A	3029	2891	41.62
11	A	1617	1543	12.44
12	A	1605	1532	5.78
13	A	1599	1526	1.73
14	A	1597	1524	3.22
15	A	1590	1517	1.29
16	A	1497	1429	8.55
17	A	1475	1408	9.75
18	A	1446	1380	4.78
19	A	1440	1374	2.14
20	A	1419	1355	17.76
21	A	1382	1319	0.55
22	A	1306	1247	11.87
23	A	1242	1185	3.35
24	A	1185	1131	8.27
25	A	1137	1085	8.00
26	A	1031	984	40.20
27	A	1006	960	11.58
28	A	982	937	14.10
29	A	955	912	21.50
30	A	928	886	8.15
31	A	814	777	7.19
32	A	483	461	3.34
33	A	431	411	3.43
34	A	383	365	44.90
35	A	332	317	49.19
36	A	268	256	2.99
37	A	246	235	9.33
38	A	236	225	50.78
39	A	115	110	11.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.002	-0.362
C2	-0.753	-0.738	0.234
C3	1.766	-0.728	0.036
C4	0.486	1.476	0.107
O5	-2.035	-0.125	-0.159
H6	0.350	-0.016	-1.453
H7	1.750	-1.769	-0.307
H8	2.636	-0.230	-0.407
H9	1.882	-0.722	1.127
H10	-0.436	1.982	-0.199
H11	0.577	1.522	1.200
H12	1.333	2.011	-0.336
H13	-0.794	-1.759	-0.156
H14	-0.641	-0.789	1.330
H15	-2.138	0.700	0.381

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5428	1.5462	1.5465	2.5082	1.0969	2.1909	2.1867	2.1808	2.1804	2.1822	2.1895	2.1727	2.1685	2.7926
C2	1.5428		2.5269	2.5405	1.4741	2.1415	2.7612	3.4864	2.7823	2.7732	2.7952	3.4978	1.0936	1.1020	2.0017
C3	1.5462	2.5269		2.5495	3.8529	2.1737	1.0965	1.0956	1.0972	3.4998	2.7983	2.7973	2.7662	2.7332	4.1710
C4	1.5465	2.5405	2.5495		2.9977	2.1623	3.5073	2.7923	2.7965	1.0952	1.0979	1.0952	3.4886	2.8099	2.7499
O5	2.5082	1.4741	3.8529	2.9977		2.7157	4.1294	4.6783	4.1653	2.6455	3.3738	3.9919	2.0517	2.1444	0.9912
H6	1.0969	2.1415	2.1737	2.1623	2.7157		2.5188	2.5225	3.0817	2.4869	3.0746	2.5143	2.4552	3.0531	3.1731
H7	2.1909	2.7612	1.0965	3.5073	4.1294	2.5188		1.7783	1.7807	4.3435	3.8054	3.8029	2.5487	3.0593	4.6571
H8	2.1867	3.4864	1.0956	2.7923	4.6783	2.5225	1.7783		1.7778	3.7914	3.1445	2.5929	3.7633	3.7502	4.9269
H9	2.1808	2.7823	1.0972	2.7965	4.1653	3.0817	1.7807	1.7778		3.8004	2.5969	3.1474	3.1436	2.5321	4.3287
H10	2.1804	2.7732	3.4998	1.0952	2.6455	2.4869	4.3435	3.7914	3.8004		1.7873	1.7747	3.7586	3.1715	2.2088
H11	2.1822	2.7952	2.7983	1.0979	3.3738	3.0746	3.8054	3.1445	2.5969	1.7873		1.7794	3.8060	2.6162	2.9530
H12	2.1895	3.4978	2.7973	1.0952	3.9919	2.5143	3.8029	2.5929	3.1474	1.7747	1.7794		4.3320	3.8090	3.7791
H13	2.1727	1.0936	2.7662	3.4886	2.0517	2.4552	2.5487	3.7633	3.1436	3.7586	3.8060	4.3320		1.7808	2.8531
H14	2.1685	1.1020	2.7332	2.8099	2.1444	3.0531	3.0593	3.7502	2.5321	3.1715	2.6162	3.8090	1.7808		2.3144
H15	2.7926	2.0017	4.1710	2.7499	0.9912	3.1731	4.6571	4.9269	4.3287	2.2088	2.9530	3.7791	2.8531	2.3144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.459	C1	C2	H13	109.824
C1	C2	H14	109.015	C1	C3	H7	110.858
C1	C3	H8	110.574	C1	C3	H9	110.017
C1	C4	H10	110.081	C1	C4	H11	110.061
C1	C4	H12	110.794	C2	C1	C3	109.775
C2	C1	C4	110.639	C2	C1	H6	107.232
C2	O5	H15	106.941	C3	C1	C4	111.049
C3	C1	H6	109.480	C4	C1	H6	108.574
O5	C2	H13	105.112	O5	C2	H14	111.888
H7	C3	H8	108.436	H7	C3	H9	108.538
H8	C3	H9	108.347	H10	C4	H11	109.171
H10	C4	H12	108.230	H11	C4	H12	108.455
H13	C2	H14	108.408

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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