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	hartrees
Energy at 0K	-233.302960
Energy at 298.15K	-233.314145
HF Energy	-232.240457
Nuclear repulsion energy	194.418404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3676	30.18
2	A	3152	2998	25.49
3	A	3147	2994	19.55
4	A	3140	2988	44.44
5	A	3135	2982	13.18
6	A	3129	2977	17.88
7	A	3075	2926	20.59
8	A	3065	2916	17.71
9	A	3060	2911	18.44
10	A	3031	2884	36.36
11	A	1540	1465	15.06
12	A	1527	1453	5.75
13	A	1522	1448	0.29
14	A	1516	1443	3.29
15	A	1506	1432	1.14
16	A	1435	1366	23.10
17	A	1416	1348	1.92
18	A	1408	1339	13.53
19	A	1396	1328	2.61
20	A	1373	1307	4.67
21	A	1332	1267	0.14
22	A	1257	1196	10.97
23	A	1213	1154	0.11
24	A	1176	1119	2.14
25	A	1130	1075	6.45
26	A	1087	1034	120.79
27	A	988	940	0.13
28	A	968	921	7.46
29	A	933	887	0.59
30	A	906	862	6.86
31	A	840	799	6.21
32	A	497	473	4.80
33	A	415	395	0.93
34	A	357	340	2.34
35	A	274	261	81.17
36	A	264	251	1.13
37	A	235	223	36.04
38	A	204	194	2.21
39	A	115	110	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.004	-0.355
C2	-0.762	-0.691	0.236
C3	1.702	-0.753	0.031
C4	0.523	1.446	0.105
O5	-1.993	-0.115	-0.157
H6	0.333	-0.014	-1.440
H7	1.654	-1.788	-0.302
H8	2.581	-0.292	-0.416
H9	1.834	-0.749	1.112
H10	-0.349	2.013	-0.214
H11	0.594	1.497	1.192
H12	1.402	1.934	-0.311
H13	-0.788	-1.721	-0.112
H14	-0.665	-0.712	1.327
H15	-2.105	0.714	0.311

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5139	1.5160	1.5154	2.4497	1.0910	2.1624	2.1560	2.1557	2.1651	2.1547	2.1544	2.1353	2.1382	2.7299
C2	1.5139		2.4731	2.4976	1.4145	2.1130	2.7075	3.4288	2.7407	2.7722	2.7459	3.4462	1.0880	1.0948	1.9447
C3	1.5160	2.4731		2.4959	3.7538	2.1403	1.0887	1.0878	1.0898	3.4520	2.7637	2.7249	2.6754	2.6982	4.0888
C4	1.5154	2.4976	2.4959		2.9730	2.1342	3.4506	2.7434	2.7486	1.0884	1.0907	1.0880	3.4353	2.7497	2.7361
O5	2.4497	1.4145	3.7538	2.9730		2.6578	4.0149	4.5842	4.0815	2.6897	3.3332	3.9690	2.0083	2.0785	0.9584
H6	1.0910	2.1130	2.1403	2.1342	2.6578		2.4877	2.4858	3.0508	2.4651	3.0460	2.4930	2.4358	3.0220	3.0879
H7	2.1624	2.7075	1.0887	3.4506	4.0149	2.4877		1.7633	1.7637	4.2979	3.7616	3.7311	2.4503	3.0307	4.5568
H8	2.1560	3.4288	1.0878	2.7434	4.5842	2.4858	1.7633		1.7608	3.7338	3.1201	2.5213	3.6717	3.7069	4.8469
H9	2.1557	2.7407	1.0898	2.7486	4.0815	3.0508	1.7637	1.7608		3.7628	2.5675	3.0681	3.0528	2.5081	4.2776
H10	2.1651	2.7722	3.4520	1.0884	2.6897	2.4651	4.2979	3.7338	3.7628		1.7700	1.7564	3.7616	3.1460	2.2461
H11	2.1547	2.7459	2.7637	1.0907	3.3332	3.0460	3.7616	3.1201	2.5675	1.7700		1.7617	3.7376	2.5457	2.9449
H12	2.1544	3.4462	2.7249	1.0880	3.9690	2.4930	3.7311	2.5213	3.0681	1.7564	1.7617		4.2663	3.7356	3.7652
H13	2.1353	1.0880	2.6754	3.4353	2.0083	2.4358	2.4503	3.6717	3.0528	3.7616	3.7376	4.2663		1.7618	2.8005
H14	2.1382	1.0948	2.6982	2.7497	2.0785	3.0220	3.0307	3.7069	2.5081	3.1460	2.5457	3.7356	1.7618		2.2667
H15	2.7299	1.9447	4.0888	2.7361	0.9584	3.0879	4.5568	4.8469	4.2776	2.2461	2.9449	3.7652	2.8005	2.2667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.515	C1	C2	H13	109.214
C1	C2	H14	109.044	C1	C3	H7	111.172
C1	C3	H8	110.720	C1	C3	H9	110.573
C1	C4	H10	111.450	C1	C4	H11	110.478
C1	C4	H12	110.619	C2	C1	C3	109.419
C2	C1	C4	111.069	C2	C1	H6	107.308
C2	O5	H15	108.551	C3	C1	C4	110.840
C3	C1	H6	109.282	C4	C1	H6	108.840
O5	C2	H13	106.010	O5	C2	H14	111.216
H7	C3	H8	108.223	H7	C3	H9	108.116
H8	C3	H9	107.921	H10	C4	H11	108.637
H10	C4	H12	107.614	H11	C4	H12	107.922
H13	C2	H14	107.633

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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