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	hartrees
Energy at 0K	-229.542611
Energy at 298.15K	-229.553623
Nuclear repulsion energy	188.580023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3449	40.20
2	A	3553	3158	3.45
3	A	3551	3157	5.44
4	A	3551	3156	1.15
5	A	3547	3153	3.70
6	A	3472	3087	7.25
7	A	3436	3054	3.62
8	A	3371	2996	3.99
9	A	3369	2995	2.36
10	A	3342	2970	15.47
11	A	1744	1550	2.46
12	A	1741	1548	1.07
13	A	1737	1544	0.74
14	A	1734	1541	0.34
15	A	1709	1519	1.03
16	A	1639	1457	13.98
17	A	1628	1447	0.26
18	A	1619	1439	1.24
19	A	1571	1397	2.38
20	A	1537	1367	6.53
21	A	1471	1307	15.43
22	A	1391	1237	4.09
23	A	1326	1178	2.40
24	A	1275	1133	1.16
25	A	1243	1105	0.25
26	A	1194	1062	16.12
27	A	1085	964	0.41
28	A	1054	936	2.11
29	A	1041	926	0.71
30	A	992	882	3.52
31	A	887	789	4.14
32	A	499	443	3.97
33	A	444	395	9.54
34	A	372	331	19.63
35	A	356	316	40.95
36	A	272	242	0.40
37	A	236	210	1.35
38	A	222	197	0.10
39	A	96	86	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.002	-0.354
C2	-0.826	-0.669	0.276
C3	1.725	-0.836	0.013
C4	0.624	1.485	0.113
O5	-2.092	-0.100	-0.175
H6	0.337	-0.005	-1.457
H7	1.626	-1.873	-0.351
H8	2.628	-0.394	-0.441
H9	1.868	-0.865	1.107
H10	-0.239	2.101	-0.191
H11	0.720	1.540	1.212
H12	1.530	1.930	-0.333
H13	-0.851	-1.738	-0.028
H14	-0.734	-0.641	1.389
H15	-2.037	0.843	0.200

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5800	1.5628	1.5638	2.5582	1.1090	2.2091	2.2079	2.2085	2.2175	2.2103	2.2058	2.2020	2.2073	2.6904
C2	1.5800		2.5696	2.6021	1.4598	2.1897	2.8021	3.5384	2.8262	2.8701	2.8538	3.5603	1.1113	1.1164	1.9391
C3	1.5628	2.5696		2.5706	3.8916	2.1856	1.1034	1.1034	1.1037	3.5389	2.8445	2.7940	2.7298	2.8242	4.1237
C4	1.5638	2.6021	2.5706		3.1581	2.1839	3.5347	2.8027	2.8388	1.1036	1.1038	1.1031	3.5476	2.8272	2.7392
O5	2.5582	1.4598	3.8916	3.1581		2.7476	4.1227	4.7368	4.2325	2.8769	3.5379	4.1548	2.0602	2.1404	1.0160
H6	1.1090	2.1897	2.1856	2.1839	2.7476		2.5244	2.5364	3.1077	2.5237	3.1072	2.5362	2.5406	3.1057	3.0161
H7	2.2091	2.8021	1.1034	3.5347	4.1227	2.5244		1.7887	1.7886	4.3926	3.8612	3.8039	2.5017	3.1797	4.5930
H8	2.2079	3.5384	1.1034	2.8027	4.7368	2.5364	1.7887		1.7878	3.8092	3.1805	2.5727	3.7528	3.8359	4.8689
H9	2.2085	2.8262	1.1037	2.8388	4.2325	3.1077	1.7886	1.7878		3.8634	2.6673	3.1622	3.0735	2.6273	4.3582
H10	2.2175	2.8701	3.5389	1.1036	2.8769	2.5237	4.3926	3.8092	3.8634		1.7897	1.7830	3.8909	3.2033	2.2289
H11	2.2103	2.8538	2.8445	1.1038	3.5379	3.1072	3.8612	3.1805	2.6673	1.7897		1.7872	3.8403	2.6272	3.0183
H12	2.2058	3.5603	2.7940	1.1031	4.1548	2.5362	3.8039	2.5727	3.1622	1.7830	1.7872		4.3836	3.8340	3.7668
H13	2.2020	1.1113	2.7298	3.5476	2.0602	2.5406	2.5017	3.7528	3.0735	3.8909	3.8403	4.3836		1.7949	2.8494
H14	2.2073	1.1164	2.8242	2.8272	2.1404	3.1057	3.1797	3.8359	2.6273	3.2033	2.6272	3.8340	1.7949		2.3053
H15	2.6904	1.9391	4.1237	2.7392	1.0160	3.0161	4.5930	4.8689	4.3582	2.2289	3.0183	3.7668	2.8494	2.3053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.554	C1	C2	H13	108.557
C1	C2	H14	108.675	C1	C3	H7	110.719
C1	C3	H8	110.629	C1	C3	H9	110.651
C1	C4	H10	111.304	C1	C4	H11	110.720
C1	C4	H12	110.410	C2	C1	C3	109.691
C2	C1	C4	111.729	C2	C1	H6	107.750
C2	O5	H15	101.607	C3	C1	C4	110.605
C3	C1	H6	108.577	C4	C1	H6	108.386
O5	C2	H13	105.706	O5	C2	H14	111.678
H7	C3	H8	108.294	H7	C3	H9	108.263
H8	C3	H9	108.193	H10	C4	H11	108.342
H10	C4	H12	107.801	H11	C4	H12	108.151
H13	C2	H14	107.362

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

using model chemistry: MP2=FULL/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: MP2=FULL/STO-3G

States and conformations

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