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	hartrees
Energy at 0K	-232.974700
Energy at 298.15K	-232.985980
Nuclear repulsion energy	193.328564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3653	26.33
2	A	3211	3016	35.45
3	A	3208	3013	20.71
4	A	3201	3006	57.84
5	A	3195	3001	15.54
6	A	3191	2997	17.07
7	A	3124	2934	21.01
8	A	3107	2918	22.72
9	A	3103	2914	27.45
10	A	3076	2889	43.11
11	A	1561	1466	15.08
12	A	1550	1456	4.94
13	A	1549	1455	1.75
14	A	1539	1446	4.68
15	A	1532	1439	1.07
16	A	1465	1376	17.81
17	A	1446	1358	2.55
18	A	1441	1353	21.29
19	A	1411	1325	0.73
20	A	1386	1302	6.23
21	A	1353	1271	0.49
22	A	1269	1192	10.83
23	A	1230	1155	0.08
24	A	1189	1117	2.52
25	A	1134	1065	11.75
26	A	1087	1021	116.82
27	A	1000	939	0.12
28	A	978	919	10.37
29	A	952	894	0.19
30	A	923	867	6.95
31	A	842	791	6.78
32	A	498	468	5.29
33	A	427	401	1.20
34	A	363	341	4.52
35	A	291	273	115.01
36	A	267	251	1.32
37	A	251	236	28.39
38	A	223	209	1.29
39	A	121	114	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.003	-0.348
C2	-0.771	-0.691	0.246
C3	1.709	-0.769	0.023
C4	0.544	1.455	0.107
O5	-2.016	-0.113	-0.158
H6	0.326	-0.014	-1.435
H7	1.655	-1.804	-0.317
H8	2.590	-0.313	-0.426
H9	1.852	-0.776	1.105
H10	-0.317	2.040	-0.213
H11	0.616	1.511	1.196
H12	1.431	1.933	-0.309
H13	-0.817	-1.723	-0.097
H14	-0.690	-0.703	1.340
H15	-2.093	0.759	0.249

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5232	1.5256	1.5247	2.4730	1.0934	2.1739	2.1674	2.1667	2.1798	2.1645	2.1660	2.1544	2.1543	2.7163
C2	1.5232		2.4917	2.5209	1.4302	2.1187	2.7286	3.4488	2.7621	2.8063	2.7698	3.4698	1.0888	1.0967	1.9614
C3	1.5256	2.4917		2.5125	3.7866	2.1466	1.0900	1.0892	1.0914	3.4722	2.7875	2.7366	2.7028	2.7373	4.1037
C4	1.5247	2.5209	2.5125		3.0137	2.1410	3.4690	2.7557	2.7723	1.0897	1.0923	1.0894	3.4634	2.7748	2.7312
O5	2.4730	1.4302	3.7866	3.0137		2.6697	4.0450	4.6179	4.1227	2.7428	3.3750	4.0106	2.0082	2.0852	0.9646
H6	1.0934	2.1187	2.1466	2.1410	2.6697		2.4937	2.4962	3.0595	2.4753	3.0543	2.5055	2.4530	3.0341	3.0470
H7	2.1739	2.7286	1.0900	3.4690	4.0450	2.4937		1.7632	1.7653	4.3218	3.7888	3.7431	2.4836	3.0752	4.5755
H8	2.1674	3.4488	1.0892	2.7557	4.6179	2.4962	1.7632		1.7614	3.7461	3.1389	2.5295	3.7021	3.7453	4.8509
H9	2.1667	2.7621	1.0914	2.7723	4.1227	3.0595	1.7653	1.7614		3.7919	2.6016	3.0846	3.0770	2.5542	4.3190
H10	2.1798	2.8063	3.4722	1.0897	2.7428	2.4753	4.3218	3.7461	3.7919		1.7709	1.7540	3.7979	3.1741	2.2378
H11	2.1645	2.7698	2.7875	1.0923	3.3750	3.0543	3.7888	3.1389	2.6016	1.7709		1.7624	3.7657	2.5739	2.9661
H12	2.1660	3.4698	2.7366	1.0894	4.0106	2.5055	3.7431	2.5295	3.0846	1.7540	1.7624		4.2966	3.7630	3.7556
H13	2.1544	1.0888	2.7028	3.4634	2.0082	2.4530	2.4836	3.7021	3.0770	3.7979	3.7657	4.2966		1.7668	2.8117
H14	2.1543	1.0967	2.7373	2.7748	2.0852	3.0341	3.0752	3.7453	2.5542	3.1741	2.5739	3.7630	1.7668		2.3011
H15	2.7163	1.9614	4.1037	2.7312	0.9646	3.0470	4.5755	4.8509	4.3190	2.2378	2.9661	3.7556	2.8117	2.3011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.688	C1	C2	H13	110.027
C1	C2	H14	109.558	C1	C3	H7	111.346
C1	C3	H8	110.866	C1	C3	H9	110.678
C1	C4	H10	111.899	C1	C4	H11	110.510
C1	C4	H12	110.806	C2	C1	C3	109.628
C2	C1	C4	111.608	C2	C1	H6	106.993
C2	O5	H15	108.406	C3	C1	C4	110.909
C3	C1	H6	108.977	C4	C1	H6	108.608
O5	C2	H13	104.926	O5	C2	H14	110.526
H7	C3	H8	108.014	H7	C3	H9	108.049
H8	C3	H9	107.751	H10	C4	H11	108.500
H10	C4	H12	107.206	H11	C4	H12	107.763
H13	C2	H14	107.887

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31+G**

States and conformations

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