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	hartrees
Energy at 0K	-233.002424
Energy at 298.15K	-233.013693
Nuclear repulsion energy	192.905600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3705	23.17
2	A	3188	3004	48.00
3	A	3185	3001	22.03
4	A	3178	2995	72.96
5	A	3171	2988	29.04
6	A	3171	2988	1.92
7	A	3108	2929	25.11
8	A	3096	2918	20.93
9	A	3092	2913	30.63
10	A	3067	2890	40.52
11	A	1564	1474	11.78
12	A	1557	1467	0.87
13	A	1553	1463	5.77
14	A	1543	1454	4.33
15	A	1536	1448	0.77
16	A	1476	1391	19.40
17	A	1462	1377	4.06
18	A	1456	1372	17.95
19	A	1422	1340	1.97
20	A	1402	1321	7.99
21	A	1364	1285	1.00
22	A	1277	1203	11.60
23	A	1233	1161	0.06
24	A	1192	1124	2.73
25	A	1140	1074	12.69
26	A	1111	1047	110.91
27	A	1000	942	0.10
28	A	980	923	8.02
29	A	953	898	0.12
30	A	925	871	5.96
31	A	840	792	6.05
32	A	499	471	5.37
33	A	427	403	0.87
34	A	364	343	4.03
35	A	288	272	119.67
36	A	268	252	1.92
37	A	246	232	23.74
38	A	217	205	1.34
39	A	118	111	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.003	-0.346
C2	-0.778	-0.691	0.247
C3	1.712	-0.775	0.023
C4	0.549	1.461	0.107
O5	-2.017	-0.111	-0.160
H6	0.328	-0.013	-1.435
H7	1.655	-1.810	-0.320
H8	2.595	-0.319	-0.428
H9	1.860	-0.786	1.106
H10	-0.313	2.048	-0.216
H11	0.620	1.522	1.197
H12	1.438	1.935	-0.311
H13	-0.821	-1.725	-0.096
H14	-0.702	-0.705	1.342
H15	-2.106	0.753	0.253

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5285	1.5307	1.5303	2.4743	1.0948	2.1791	2.1730	2.1742	2.1851	2.1725	2.1715	2.1586	2.1619	2.7278
C2	1.5285		2.5023	2.5324	1.4272	2.1240	2.7382	3.4601	2.7759	2.8163	2.7850	3.4816	1.0903	1.0978	1.9614
C3	1.5307	2.5023		2.5223	3.7929	2.1500	1.0917	1.0910	1.0933	3.4825	2.8016	2.7446	2.7086	2.7523	4.1193
C4	1.5303	2.5324	2.5223		3.0215	2.1447	3.4795	2.7639	2.7864	1.0914	1.0941	1.0911	3.4744	2.7896	2.7519
O5	2.4743	1.4272	3.7929	3.0215		2.6709	4.0499	4.6245	4.1338	2.7512	3.3862	4.0188	2.0099	2.0831	0.9617
H6	1.0948	2.1240	2.1500	2.1447	2.6709		2.4967	2.4992	3.0658	2.4785	3.0609	2.5081	2.4586	3.0413	3.0593
H7	2.1791	2.7382	1.0917	3.4795	4.0499	2.4967		1.7657	1.7679	4.3321	3.8048	3.7514	2.4884	3.0892	4.5876
H8	2.1730	3.4601	1.0910	2.7639	4.6245	2.4992	1.7657		1.7643	3.7549	3.1509	2.5360	3.7092	3.7619	4.8693
H9	2.1742	2.7759	1.0933	2.7864	4.1338	3.0658	1.7679	1.7643		3.8072	2.6210	3.0968	3.0844	2.5737	4.3382
H10	2.1851	2.8163	3.4825	1.0914	2.7512	2.4785	4.3321	3.7549	3.8072		1.7731	1.7572	3.8088	3.1867	2.2612
H11	2.1725	2.7850	2.8016	1.0941	3.3862	3.0609	3.8048	3.1509	2.6210	1.7731		1.7651	3.7806	2.5938	2.9860
H12	2.1715	3.4816	2.7446	1.0911	4.0188	2.5081	3.7514	2.5360	3.0968	1.7572	1.7651		4.3069	3.7794	3.7788
H13	2.1586	1.0903	2.7086	3.4744	2.0099	2.4586	2.4884	3.7092	3.0844	3.8088	3.7806	4.3069		1.7670	2.8128
H14	2.1619	1.0978	2.7523	2.7896	2.0831	3.0413	3.0892	3.7619	2.5737	3.1867	2.5938	3.7794	1.7670		2.2981
H15	2.7278	1.9614	4.1193	2.7519	0.9617	3.0593	4.5876	4.8693	4.3382	2.2612	2.9860	3.7788	2.8128	2.2981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.625	C1	C2	H13	109.897
C1	C2	H14	109.714	C1	C3	H7	111.287
C1	C3	H8	110.850	C1	C3	H9	110.804
C1	C4	H10	111.825	C1	C4	H11	110.650
C1	C4	H12	110.756	C2	C1	C3	109.760
C2	C1	C4	111.771	C2	C1	H6	106.959
C2	O5	H15	108.806	C3	C1	C4	110.976
C3	C1	H6	108.813	C4	C1	H6	108.428
O5	C2	H13	105.161	O5	C2	H14	110.490
H7	C3	H8	107.993	H7	C3	H9	108.020
H8	C3	H9	107.748	H10	C4	H11	108.442
H10	C4	H12	107.252	H11	C4	H12	107.756
H13	C2	H14	107.713

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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