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	hartrees
Energy at 0K	-232.938356
Energy at 298.15K	-232.949635
Nuclear repulsion energy	192.643125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3679	25.19
2	A	3175	3024	34.27
3	A	3172	3022	13.97
4	A	3165	3015	46.45
5	A	3160	3010	14.00
6	A	3138	2989	31.52
7	A	3087	2940	17.26
8	A	3070	2925	20.66
9	A	3066	2920	23.99
10	A	3019	2876	52.71
11	A	1513	1441	12.02
12	A	1502	1430	4.11
13	A	1500	1428	2.16
14	A	1490	1419	4.85
15	A	1483	1413	0.77
16	A	1431	1363	34.62
17	A	1410	1343	3.28
18	A	1405	1338	9.34
19	A	1399	1332	2.87
20	A	1366	1301	1.39
21	A	1323	1260	1.19
22	A	1255	1195	10.12
23	A	1209	1152	0.15
24	A	1172	1117	1.62
25	A	1135	1081	2.15
26	A	1106	1053	112.50
27	A	983	936	0.93
28	A	964	918	4.84
29	A	927	883	0.40
30	A	908	865	5.71
31	A	836	797	6.40
32	A	495	471	6.55
33	A	420	400	2.17
34	A	356	339	9.60
35	A	306	291	85.43
36	A	264	251	2.75
37	A	255	243	25.94
38	A	229	218	1.89
39	A	121	116	4.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.002	-0.353
C2	-0.777	-0.703	0.234
C3	1.723	-0.757	0.030
C4	0.521	1.462	0.106
O5	-2.012	-0.116	-0.153
H6	0.336	-0.013	-1.454
H7	1.685	-1.806	-0.312
H8	2.616	-0.287	-0.416
H9	1.859	-0.762	1.126
H10	-0.368	2.031	-0.213
H11	0.598	1.520	1.208
H12	1.403	1.970	-0.319
H13	-0.813	-1.744	-0.129
H14	-0.673	-0.745	1.341
H15	-2.054	0.741	0.290

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5320	1.5309	1.5315	2.4727	1.1067	2.1898	2.1857	2.1814	2.1920	2.1818	2.1869	2.1667	2.1652	2.6889
C2	1.5320		2.5089	2.5274	1.4213	2.1363	2.7523	3.4792	2.7835	2.8001	2.7888	3.4934	1.1031	1.1120	1.9290
C3	1.5309	2.5089		2.5243	3.7940	2.1626	1.1036	1.1028	1.1051	3.4936	2.7998	2.7677	2.7261	2.7318	4.0719
C4	1.5315	2.5274	2.5243		2.9954	2.1542	3.4934	2.7777	2.7888	1.1033	1.1061	1.1029	3.4802	2.7967	2.6807
O5	2.4727	1.4213	3.7940	2.9954		2.6860	4.0679	4.6380	4.1279	2.7041	3.3669	4.0052	2.0220	2.1019	0.9661
H6	1.1067	2.1363	2.1626	2.1542	2.6860		2.5170	2.5192	3.0882	2.4927	3.0823	2.5218	2.4642	3.0599	3.0535
H7	2.1898	2.7523	1.1036	3.4934	4.0679	2.5170		1.7841	1.7855	4.3526	3.8147	3.7862	2.5056	3.0692	4.5642
H8	2.1857	3.4792	1.1028	2.7777	4.6380	2.5192	1.7841		1.7827	3.7839	3.1582	2.5638	3.7364	3.7569	4.8335
H9	2.1814	2.7835	1.1051	2.7888	4.1279	3.0882	1.7855	1.7827		3.8154	2.6091	3.1244	3.1112	2.5418	4.2748
H10	2.1920	2.8001	3.4936	1.1033	2.7041	2.4927	4.3526	3.7839	3.8154		1.7921	1.7760	3.8019	3.1954	2.1810
H11	2.1818	2.7888	2.7998	1.1061	3.3669	3.0823	3.8147	3.1582	2.6091	1.7921		1.7837	3.7985	2.6004	2.9118
H12	2.1869	3.4934	2.7677	1.1029	4.0052	2.5218	3.7862	2.5638	3.1244	1.7760	1.7837		4.3293	3.7997	3.7194
H13	2.1667	1.1031	2.7261	3.4802	2.0220	2.4642	2.5056	3.7364	3.1112	3.8019	3.7985	4.3293		1.7824	2.8095
H14	2.1652	1.1120	2.7318	2.7967	2.1019	3.0599	3.0692	3.7569	2.5418	3.1954	2.6004	3.7997	1.7824		2.2844
H15	2.6889	1.9290	4.0719	2.6807	0.9661	3.0535	4.5642	4.8335	4.2748	2.1810	2.9118	3.7194	2.8095	2.2844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.649	C1	C2	H13	109.548
C1	C2	H14	108.919	C1	C3	H7	111.415
C1	C3	H8	111.140	C1	C3	H9	110.656
C1	C4	H10	111.566	C1	C4	H11	110.591
C1	C4	H12	111.183	C2	C1	C3	109.995
C2	C1	C4	111.178	C2	C1	H6	107.008
C2	O5	H15	106.232	C3	C1	C4	111.037
C3	C1	H6	109.097	C4	C1	H6	108.406
O5	C2	H13	105.761	O5	C2	H14	111.561
H7	C3	H8	107.915	H7	C3	H9	107.877
H8	C3	H9	107.683	H10	C4	H11	108.415
H10	C4	H12	107.223	H11	C4	H12	107.703
H13	C2	H14	107.159

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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