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	hartrees
Energy at 0K	-231.401341
Energy at 298.15K	-231.412641
Nuclear repulsion energy	190.634243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3423	1.68
2	A	3106	3020	28.88
3	A	3101	3015	51.41
4	A	3098	3013	40.42
5	A	3090	3005	21.72
6	A	3087	3002	2.76
7	A	3054	2969	5.37
8	A	3028	2944	13.55
9	A	3025	2941	20.92
10	A	2989	2906	37.49
11	A	1596	1552	12.48
12	A	1585	1541	5.67
13	A	1580	1536	0.82
14	A	1577	1533	4.15
15	A	1571	1527	1.01
16	A	1484	1443	8.35
17	A	1464	1423	10.92
18	A	1436	1396	6.46
19	A	1430	1390	2.56
20	A	1421	1381	19.25
21	A	1371	1333	0.64
22	A	1296	1260	11.74
23	A	1230	1196	3.16
24	A	1177	1144	7.72
25	A	1129	1098	7.25
26	A	1037	1008	52.25
27	A	998	970	3.88
28	A	974	947	10.50
29	A	948	922	12.57
30	A	921	895	8.44
31	A	805	783	7.03
32	A	480	467	3.45
33	A	427	415	2.95
34	A	378	367	39.21
35	A	328	318	55.31
36	A	263	256	0.87
37	A	239	233	12.57
38	A	234	228	48.97
39	A	113	110	10.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.461	0.002	-0.362
C2	-0.759	-0.736	0.237
C3	1.766	-0.735	0.035
C4	0.493	1.480	0.107
O5	-2.036	-0.124	-0.160
H6	0.348	-0.016	-1.456
H7	1.746	-1.779	-0.310
H8	2.640	-0.239	-0.410
H9	1.884	-0.730	1.129
H10	-0.426	1.997	-0.201
H11	0.582	1.526	1.204
H12	1.349	2.009	-0.334
H13	-0.799	-1.763	-0.149
H14	-0.651	-0.783	1.336
H15	-2.144	0.706	0.370

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5467	1.5503	1.5511	2.5079	1.1003	2.1971	2.1930	2.1875	2.1892	2.1891	2.1953	2.1784	2.1756	2.7952
C2	1.5467		2.5333	2.5488	1.4705	2.1477	2.7684	3.4959	2.7901	2.7881	2.8027	3.5083	1.0973	1.1051	2.0037
C3	1.5503	2.5333		2.5555	3.8554	2.1796	1.0999	1.0990	1.1008	3.5104	2.8075	2.7999	2.7693	2.7448	4.1800
C4	1.5511	2.5488	2.5555		3.0064	2.1687	3.5166	2.7983	2.8040	1.0987	1.1015	1.0988	3.4997	2.8174	2.7600
O5	2.5079	1.4705	3.8554	3.0064		2.7157	4.1311	4.6839	4.1710	2.6629	3.3822	4.0046	2.0530	2.1428	0.9906
H6	1.1003	2.1477	2.1796	2.1687	2.7157		2.5257	2.5294	3.0911	2.4950	3.0841	2.5226	2.4648	3.0629	3.1722
H7	2.1971	2.7684	1.0999	3.5166	4.1311	2.5257		1.7839	1.7863	4.3577	3.8177	3.8094	2.5503	3.0730	4.6657
H8	2.1930	3.4959	1.0990	2.7983	4.6839	2.5294	1.7839		1.7834	3.8002	3.1552	2.5935	3.7706	3.7644	4.9378
H9	2.1875	2.7901	1.1008	2.8040	4.1710	3.0911	1.7863	1.7834		3.8135	2.6061	3.1509	3.1467	2.5438	4.3432
H10	2.1892	2.7881	3.5104	1.0987	2.6629	2.4950	4.3577	3.8002	3.8135		1.7926	1.7799	3.7782	3.1846	2.2228
H11	2.1891	2.8027	2.8075	1.1015	3.3822	3.0841	3.8177	3.1552	2.6061	1.7926		1.7847	3.8154	2.6213	2.9663
H12	2.1953	3.5083	2.7999	1.0988	4.0046	2.5226	3.8094	2.5935	3.1509	1.7799	1.7847		4.3445	3.8186	3.7932
H13	2.1784	1.0973	2.7693	3.4997	2.0530	2.4648	2.5503	3.7706	3.1467	3.7782	3.8154	4.3445		1.7851	2.8586
H14	2.1756	1.1051	2.7448	2.8174	2.1428	3.0629	3.0730	3.7644	2.5438	3.1846	2.6213	3.8186	1.7851		2.3198
H15	2.7952	2.0037	4.1800	2.7600	0.9906	3.1722	4.6657	4.9378	4.3432	2.2228	2.9663	3.7932	2.8586	2.3198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.423	C1	C2	H13	109.790
C1	C2	H14	109.126	C1	C3	H7	110.851
C1	C3	H8	110.580	C1	C3	H9	110.051
C1	C4	H10	110.246	C1	C4	H11	110.079
C1	C4	H12	110.726	C2	C1	C3	109.766
C2	C1	C4	110.727	C2	C1	H6	107.262
C2	O5	H15	107.398	C3	C1	C4	110.972
C3	C1	H6	109.460	C4	C1	H6	108.565
O5	C2	H13	105.246	O5	C2	H14	111.818
H7	C3	H8	108.437	H7	C3	H9	108.520
H8	C3	H9	108.329	H10	C4	H11	109.127
H10	C4	H12	108.190	H11	C4	H12	108.418
H13	C2	H14	108.296

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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