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	hartrees
Energy at 0K	-232.994765
Energy at 298.15K	-233.006113
Nuclear repulsion energy	193.106507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3913	3684	15.42
2	A	3185	2999	45.51
3	A	3182	2996	21.29
4	A	3174	2988	71.39
5	A	3168	2983	14.35
6	A	3154	2969	27.84
7	A	3104	2922	22.44
8	A	3095	2914	17.37
9	A	3090	2909	26.21
10	A	3050	2871	46.46
11	A	1575	1483	8.39
12	A	1564	1472	2.22
13	A	1562	1471	1.58
14	A	1554	1463	3.86
15	A	1548	1458	0.60
16	A	1479	1392	14.19
17	A	1465	1379	2.93
18	A	1458	1372	19.51
19	A	1432	1349	7.61
20	A	1416	1333	7.70
21	A	1370	1289	2.26
22	A	1287	1212	12.41
23	A	1237	1165	0.25
24	A	1194	1124	3.34
25	A	1148	1081	8.03
26	A	1112	1047	107.93
27	A	1002	943	0.13
28	A	980	923	7.46
29	A	956	900	0.13
30	A	925	871	6.97
31	A	841	792	5.48
32	A	500	471	5.84
33	A	428	403	1.24
34	A	368	346	19.50
35	A	321	302	85.57
36	A	267	251	9.86
37	A	253	238	27.26
38	A	228	215	1.52
39	A	126	118	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.003	-0.349
C2	-0.772	-0.708	0.231
C3	1.727	-0.752	0.033
C4	0.516	1.463	0.104
O5	-2.007	-0.114	-0.157
H6	0.344	-0.014	-1.438
H7	1.691	-1.789	-0.307
H8	2.606	-0.283	-0.412
H9	1.864	-0.757	1.117
H10	-0.364	2.018	-0.223
H11	0.580	1.526	1.194
H12	1.392	1.963	-0.311
H13	-0.809	-1.736	-0.136
H14	-0.683	-0.754	1.325
H15	-2.106	0.704	0.340

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5295	1.5300	1.5294	2.4693	1.0949	2.1788	2.1738	2.1727	2.1776	2.1722	2.1738	2.1581	2.1600	2.7403
C2	1.5295		2.5067	2.5270	1.4248	2.1242	2.7422	3.4644	2.7808	2.7936	2.7836	3.4798	1.0915	1.0991	1.9458
C3	1.5300	2.5067		2.5248	3.7928	2.1498	1.0918	1.0910	1.0932	3.4800	2.8023	2.7565	2.7249	2.7348	4.1116
C4	1.5294	2.5270	2.5248		2.9865	2.1423	3.4814	2.7713	2.7874	1.0911	1.0941	1.0909	3.4698	2.8004	2.7399
O5	2.4693	1.4248	3.7928	2.9865		2.6790	4.0620	4.6232	4.1257	2.6923	3.3485	3.9863	2.0164	2.0884	0.9620
H6	1.0949	2.1242	2.1498	2.1423	2.6790		2.4989	2.4990	3.0650	2.4713	3.0595	2.5057	2.4469	3.0399	3.1110
H7	2.1788	2.7422	1.0918	3.4814	4.0620	2.4989		1.7656	1.7671	4.3268	3.8046	3.7634	2.5057	3.0610	4.5876
H8	2.1738	3.4644	1.0910	2.7713	4.6232	2.4990	1.7656		1.7644	3.7618	3.1550	2.5545	3.7211	3.7494	4.8726
H9	2.1727	2.7808	1.0932	2.7874	4.1257	3.0650	1.7671	1.7644		3.8029	2.6202	3.1079	3.1096	2.5553	4.3010
H10	2.1776	2.7936	3.4800	1.0911	2.6923	2.4713	4.3268	3.7618	3.8029		1.7732	1.7595	3.7807	3.1912	2.2535
H11	2.1722	2.7836	2.8023	1.0941	3.3485	3.0595	3.8046	3.1550	2.6202	1.7732		1.7651	3.7865	2.6101	2.9369
H12	2.1738	3.4798	2.7565	1.0909	3.9863	2.5057	3.7634	2.5545	3.1079	1.7595	1.7651		4.3071	3.7901	3.7745
H13	2.1581	1.0915	2.7249	3.4698	2.0164	2.4469	2.5057	3.7211	3.1096	3.7807	3.7865	4.3071		1.7650	2.8034
H14	2.1600	1.0991	2.7348	2.8004	2.0884	3.0399	3.0610	3.7494	2.5553	3.1912	2.6101	3.7901	1.7650		2.2632
H15	2.7403	1.9458	4.1116	2.7399	0.9620	3.1110	4.5876	4.8726	4.3010	2.2535	2.9369	3.7745	2.8034	2.2632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.354	C1	C2	H13	109.718
C1	C2	H14	109.424	C1	C3	H7	111.309
C1	C3	H8	110.961	C1	C3	H9	110.744
C1	C4	H10	111.295	C1	C4	H11	110.680
C1	C4	H12	111.001	C2	C1	C3	110.033
C2	C1	C4	111.399	C2	C1	H6	106.903
C2	O5	H15	107.637	C3	C1	C4	111.227
C3	C1	H6	108.839	C4	C1	H6	108.296
O5	C2	H13	105.750	O5	C2	H14	111.015
H7	C3	H8	107.973	H7	C3	H9	107.944
H8	C3	H9	107.767	H10	C4	H11	108.475
H10	C4	H12	107.486	H11	C4	H12	107.763
H13	C2	H14	107.354

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

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

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