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	hartrees
Energy at 0K	-232.996975
Energy at 298.15K	-233.008250
Nuclear repulsion energy	192.259181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3725	21.67
2	A	3149	3013	44.51
3	A	3147	3010	14.41
4	A	3139	3003	61.34
5	A	3134	2998	13.36
6	A	3117	2983	30.05
7	A	3068	2935	18.37
8	A	3057	2924	20.90
9	A	3052	2920	27.50
10	A	3011	2880	49.86
11	A	1517	1451	10.07
12	A	1508	1442	0.90
13	A	1505	1440	5.78
14	A	1495	1430	4.92
15	A	1489	1424	0.59
16	A	1448	1386	38.85
17	A	1426	1364	3.37
18	A	1422	1360	8.45
19	A	1414	1353	2.62
20	A	1379	1319	1.45
21	A	1335	1277	1.98
22	A	1262	1207	10.63
23	A	1213	1160	0.16
24	A	1176	1125	1.58
25	A	1140	1090	0.54
26	A	1127	1078	109.10
27	A	984	941	0.69
28	A	966	924	4.48
29	A	931	890	0.26
30	A	910	871	4.81
31	A	834	798	5.82
32	A	496	475	6.31
33	A	421	403	1.63
34	A	357	342	7.34
35	A	303	290	92.10
36	A	265	254	2.52
37	A	251	240	22.52
38	A	224	214	1.67
39	A	119	113	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.002	-0.350
C2	-0.784	-0.701	0.238
C3	1.724	-0.765	0.028
C4	0.530	1.467	0.106
O5	-2.013	-0.114	-0.157
H6	0.335	-0.013	-1.452
H7	1.681	-1.814	-0.318
H8	2.618	-0.296	-0.421
H9	1.866	-0.776	1.126
H10	-0.359	2.041	-0.213
H11	0.609	1.530	1.209
H12	1.416	1.968	-0.323
H13	-0.818	-1.745	-0.121
H14	-0.689	-0.740	1.346
H15	-2.071	0.740	0.286

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5359	1.5353	1.5362	2.4729	1.1081	2.1944	2.1904	2.1887	2.1974	2.1892	2.1913	2.1703	2.1730	2.7019
C2	1.5359		2.5175	2.5381	1.4187	2.1398	2.7606	3.4884	2.7958	2.8109	2.8040	3.5038	1.1046	1.1129	1.9329
C3	1.5353	2.5175		2.5325	3.7986	2.1649	1.1054	1.1046	1.1071	3.5029	2.8124	2.7733	2.7289	2.7503	4.0911
C4	1.5362	2.5381	2.5325		3.0062	2.1573	3.5024	2.7832	2.8024	1.1050	1.1079	1.1047	3.4906	2.8093	2.7068
O5	2.4729	1.4187	3.7986	3.0062		2.6834	4.0697	4.6425	4.1395	2.7176	3.3835	4.0153	2.0223	2.0983	0.9636
H6	1.1081	2.1398	2.1649	2.1573	2.6834		2.5182	2.5210	3.0939	2.4967	3.0884	2.5232	2.4699	3.0667	3.0616
H7	2.1944	2.7606	1.1054	3.5024	4.0697	2.5182		1.7867	1.7883	4.3623	3.8298	3.7918	2.5075	3.0889	4.5786
H8	2.1904	3.4884	1.1046	2.7832	4.6425	2.5210	1.7867		1.7856	3.7903	3.1674	2.5661	3.7410	3.7761	4.8540
H9	2.1887	2.7958	1.1071	2.8024	4.1395	3.0939	1.7883	1.7856		3.8307	2.6279	3.1358	3.1147	2.5655	4.3019
H10	2.1974	2.8109	3.5029	1.1050	2.7176	2.4967	4.3623	3.7903	3.8307		1.7941	1.7791	3.8148	3.2046	2.2076
H11	2.1892	2.8040	2.8124	1.1079	3.3835	3.0884	3.8298	3.1674	2.6279	1.7941		1.7865	3.8126	2.6187	2.9429
H12	2.1913	3.5038	2.7733	1.1047	4.0153	2.5232	3.7918	2.5661	3.1358	1.7791	1.7865		4.3382	3.8146	3.7466
H13	2.1703	1.1046	2.7289	3.4906	2.0223	2.4699	2.5075	3.7410	3.1147	3.8148	3.8126	4.3382		1.7834	2.8125
H14	2.1730	1.1129	2.7503	2.8093	2.0983	3.0667	3.0889	3.7761	2.5655	3.2046	2.6187	3.8146	1.7834		2.2852
H15	2.7019	1.9329	4.0911	2.7068	0.9636	3.0616	4.5786	4.8540	4.3019	2.2076	2.9429	3.7466	2.8125	2.2852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.583	C1	C2	H13	109.472
C1	C2	H14	109.199	C1	C3	H7	111.359
C1	C3	H8	111.089	C1	C3	H9	110.808
C1	C4	H10	111.563	C1	C4	H11	110.741
C1	C4	H12	111.097	C2	C1	C3	110.114
C2	C1	C4	111.414	C2	C1	H6	106.945
C2	O5	H15	106.901	C3	C1	C4	111.079
C3	C1	H6	108.898	C4	C1	H6	108.252
O5	C2	H13	105.871	O5	C2	H14	111.390
H7	C3	H8	107.893	H7	C3	H9	107.858
H8	C3	H9	107.677	H10	C4	H11	108.339
H10	C4	H12	107.244	H11	C4	H12	107.692
H13	C2	H14	107.070

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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