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	hartrees
Energy at 0K	-231.359442
Energy at 298.15K	-231.370781
Nuclear repulsion energy	191.046876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3346	3.13
2	A	3158	2994	26.17
3	A	3153	2989	41.37
4	A	3150	2987	45.05
5	A	3143	2980	21.08
6	A	3140	2977	3.53
7	A	3103	2941	5.90
8	A	3073	2913	12.30
9	A	3071	2911	20.72
10	A	3029	2872	41.56
11	A	1617	1533	12.50
12	A	1605	1522	5.81
13	A	1599	1516	1.74
14	A	1597	1514	3.22
15	A	1590	1507	1.29
16	A	1497	1419	8.59
17	A	1476	1399	9.83
18	A	1446	1371	4.88
19	A	1440	1365	2.00
20	A	1419	1345	17.70
21	A	1382	1310	0.53
22	A	1306	1238	11.89
23	A	1242	1177	3.35
24	A	1185	1124	8.23
25	A	1137	1078	8.01
26	A	1031	978	40.55
27	A	1006	954	11.46
28	A	982	931	14.02
29	A	956	906	21.44
30	A	928	880	8.23
31	A	814	772	7.21
32	A	483	458	3.36
33	A	431	408	3.42
34	A	383	363	44.67
35	A	332	315	49.23
36	A	268	254	3.03
37	A	246	233	9.19
38	A	236	224	51.19
39	A	115	109	11.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.002	-0.362
C2	-0.753	-0.738	0.235
C3	1.765	-0.728	0.036
C4	0.486	1.475	0.106
O5	-2.034	-0.125	-0.159
H6	0.350	-0.016	-1.453
H7	1.750	-1.769	-0.307
H8	2.635	-0.230	-0.407
H9	1.882	-0.722	1.126
H10	-0.436	1.982	-0.199
H11	0.577	1.522	1.199
H12	1.333	2.010	-0.335
H13	-0.794	-1.759	-0.156
H14	-0.641	-0.789	1.329
H15	-2.138	0.700	0.381

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5425	1.5458	1.5462	2.5076	1.0967	2.1906	2.1863	2.1804	2.1801	2.1818	2.1892	2.1724	2.1681	2.7922
C2	1.5425		2.5263	2.5398	1.4737	2.1412	2.7608	3.4857	2.7817	2.7726	2.7944	3.4971	1.0935	1.1018	2.0016
C3	1.5458	2.5263		2.5489	3.8521	2.1733	1.0963	1.0954	1.0970	3.4991	2.7976	2.7967	2.7656	2.7326	4.1703
C4	1.5462	2.5398	2.5489		2.9971	2.1620	3.5066	2.7917	2.7958	1.0950	1.0977	1.0951	3.4879	2.8090	2.7495
O5	2.5076	1.4737	3.8521	2.9971		2.7151	4.1286	4.6774	4.1644	2.6451	3.3732	3.9912	2.0513	2.1440	0.9911
H6	1.0967	2.1412	2.1733	2.1620	2.7151		2.5185	2.5222	3.0812	2.4866	3.0741	2.5140	2.4549	3.0526	3.1725
H7	2.1906	2.7608	1.0963	3.5066	4.1286	2.5185		1.7780	1.7804	4.3428	3.8046	3.8022	2.5483	3.0588	4.6566
H8	2.1863	3.4857	1.0954	2.7917	4.6774	2.5222	1.7780		1.7775	3.7907	3.1439	2.5925	3.7627	3.7495	4.9262
H9	2.1804	2.7817	1.0970	2.7958	4.1644	3.0812	1.7804	1.7775		3.7996	2.5961	3.1467	3.1428	2.5315	4.3281
H10	2.1801	2.7726	3.4991	1.0950	2.6451	2.4866	4.3428	3.7907	3.7996		1.7870	1.7743	3.7581	3.1708	2.2083
H11	2.1818	2.7944	2.7976	1.0977	3.3732	3.0741	3.8046	3.1439	2.5961	1.7870		1.7791	3.8051	2.6152	2.9526
H12	2.1892	3.4971	2.7967	1.0951	3.9912	2.5140	3.8022	2.5925	3.1467	1.7743	1.7791		4.3313	3.8080	3.7785
H13	2.1724	1.0935	2.7656	3.4879	2.0513	2.4549	2.5483	3.7627	3.1428	3.7581	3.8051	4.3313		1.7805	2.8529
H14	2.1681	1.1018	2.7326	2.8090	2.1440	3.0526	3.0588	3.7495	2.5315	3.1708	2.6152	3.8080	1.7805		2.3143
H15	2.7922	2.0016	4.1703	2.7495	0.9911	3.1725	4.6566	4.9262	4.3281	2.2083	2.9526	3.7785	2.8529	2.3143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.461	C1	C2	H13	109.828
C1	C2	H14	109.012	C1	C3	H7	110.865
C1	C3	H8	110.581	C1	C3	H9	110.019
C1	C4	H10	110.089	C1	C4	H11	110.062
C1	C4	H12	110.801	C2	C1	C3	109.775
C2	C1	C4	110.633	C2	C1	H6	107.233
C2	O5	H15	106.957	C3	C1	C4	111.044
C3	C1	H6	109.485	C4	C1	H6	108.580
O5	C2	H13	105.116	O5	C2	H14	111.889
H7	C3	H8	108.431	H7	C3	H9	108.533
H8	C3	H9	108.341	H10	C4	H11	109.166
H10	C4	H12	108.224	H11	C4	H12	108.449
H13	C2	H14	108.400

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

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G*

States and conformations

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