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	hartrees
Energy at 0K	-233.049303
Energy at 298.15K	-233.060571
HF Energy	-232.231707
Nuclear repulsion energy	193.584406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3668	23.56
2	A	3168	3003	36.47
3	A	3165	3000	20.20
4	A	3159	2994	60.33
5	A	3152	2987	2.54
6	A	3151	2987	27.24
7	A	3094	2933	16.98
8	A	3071	2911	20.12
9	A	3066	2906	22.88
10	A	3036	2878	43.70
11	A	1539	1459	14.05
12	A	1527	1447	5.78
13	A	1526	1446	0.54
14	A	1515	1436	4.12
15	A	1506	1428	1.40
16	A	1457	1381	26.08
17	A	1436	1361	3.89
18	A	1425	1351	11.52
19	A	1408	1335	2.58
20	A	1384	1312	3.03
21	A	1342	1272	0.62
22	A	1265	1199	11.75
23	A	1218	1154	0.16
24	A	1184	1122	3.77
25	A	1139	1080	9.00
26	A	1087	1031	108.74
27	A	992	940	0.06
28	A	971	920	8.95
29	A	945	896	0.12
30	A	923	875	4.88
31	A	837	793	6.36
32	A	499	473	6.56
33	A	423	401	0.72
34	A	360	342	4.01
35	A	297	282	120.39
36	A	269	255	1.71
37	A	257	244	6.71
38	A	215	204	1.13
39	A	107	102	5.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.004	-0.357
C2	-0.768	-0.701	0.228
C3	1.710	-0.759	0.033
C4	0.528	1.454	0.106
O5	-2.013	-0.113	-0.142
H6	0.342	-0.012	-1.446
H7	1.662	-1.799	-0.294
H8	2.595	-0.306	-0.416
H9	1.844	-0.750	1.117
H10	-0.318	2.043	-0.251
H11	0.551	1.506	1.198
H12	1.433	1.933	-0.270
H13	-0.813	-1.726	-0.140
H14	-0.667	-0.741	1.321
H15	-2.043	0.762	0.259

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5230	1.5247	1.5243	2.4737	1.0939	2.1745	2.1693	2.1656	2.1813	2.1644	2.1678	2.1521	2.1488	2.6765
C2	1.5230		2.4868	2.5178	1.4253	2.1235	2.7179	3.4471	2.7602	2.8213	2.7479	3.4687	1.0900	1.0985	1.9406
C3	1.5247	2.4868		2.5098	3.7826	2.1481	1.0915	1.0907	1.0929	3.4708	2.7983	2.7230	2.7080	2.7044	4.0561
C4	1.5243	2.5178	2.5098		2.9957	2.1423	3.4685	2.7642	2.7595	1.0914	1.0939	1.0907	3.4600	2.7798	2.6675
O5	2.4737	1.4253	3.7826	2.9957		2.6936	4.0464	4.6201	4.1073	2.7442	3.3154	4.0098	2.0099	2.0848	0.9627
H6	1.0939	2.1235	2.1481	2.1423	2.6936		2.5031	2.4942	3.0610	2.4668	3.0555	2.5209	2.4450	3.0343	3.0320
H7	2.1745	2.7179	1.0915	3.4685	4.0464	2.5031		1.7652	1.7674	4.3231	3.7926	3.7396	2.4816	3.0256	4.5383
H8	2.1693	3.4471	1.0907	2.7642	4.6201	2.4942	1.7652		1.7642	3.7460	3.1725	2.5266	3.7027	3.7218	4.8072
H9	2.1656	2.7602	1.0929	2.7595	4.1073	3.0610	1.7674	1.7642		3.7885	2.6017	3.0487	3.0976	2.5200	4.2589
H10	2.1813	2.8213	3.4708	1.0914	2.7442	2.4668	4.3231	3.7460	3.7885		1.7736	1.7553	3.8027	3.2166	2.2082
H11	2.1644	2.7479	2.7983	1.0939	3.3154	3.0555	3.7926	3.1725	2.6017	1.7736		1.7652	3.7544	2.5593	2.8580
H12	2.1678	3.4687	2.7230	1.0907	4.0098	2.5209	3.7396	2.5266	3.0487	1.7553	1.7652		4.2956	3.7547	3.7065
H13	2.1521	1.0900	2.7080	3.4600	2.0099	2.4450	2.4816	3.7027	3.0976	3.8027	3.7544	4.2956		1.7678	2.8034
H14	2.1488	1.0985	2.7044	2.7798	2.0848	3.0343	3.0256	3.7218	2.5200	3.2166	2.5593	3.7547	1.7678		2.2983
H15	2.6765	1.9406	4.0561	2.6675	0.9627	3.0320	4.5383	4.8072	4.2589	2.2082	2.8580	3.7065	2.8034	2.2983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.029	C1	C2	H13	109.783
C1	C2	H14	109.028	C1	C3	H7	111.365
C1	C3	H8	110.998	C1	C3	H9	110.562
C1	C4	H10	111.939	C1	C4	H11	110.435
C1	C4	H12	110.894	C2	C1	C3	109.363
C2	C1	C4	111.422	C2	C1	H6	107.333
C2	O5	H15	107.112	C3	C1	C4	110.806
C3	C1	H6	109.125	C4	C1	H6	108.700
O5	C2	H13	105.299	O5	C2	H14	110.726
H7	C3	H8	107.977	H7	C3	H9	108.017
H8	C3	H9	107.784	H10	C4	H11	108.502
H10	C4	H12	107.108	H11	C4	H12	107.803
H13	C2	H14	107.755

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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