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	hartrees
Energy at 0K	-232.951295
Energy at 298.15K	-232.962584
Nuclear repulsion energy	192.811387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3674	25.38
2	A	3181	3023	33.60
3	A	3179	3021	13.95
4	A	3171	3014	45.39
5	A	3167	3010	13.96
6	A	3144	2988	31.55
7	A	3092	2939	17.25
8	A	3076	2923	20.56
9	A	3072	2919	23.82
10	A	3025	2875	52.57
11	A	1515	1440	12.24
12	A	1504	1429	4.32
13	A	1502	1427	2.05
14	A	1492	1418	4.89
15	A	1486	1412	0.79
16	A	1432	1361	34.31
17	A	1412	1342	3.15
18	A	1407	1337	9.96
19	A	1401	1331	2.81
20	A	1368	1300	1.39
21	A	1325	1259	1.15
22	A	1256	1194	10.22
23	A	1211	1151	0.16
24	A	1174	1116	1.56
25	A	1137	1081	2.10
26	A	1108	1053	112.72
27	A	984	936	0.98
28	A	966	918	4.80
29	A	928	882	0.41
30	A	909	864	5.80
31	A	838	797	6.46
32	A	496	471	6.57
33	A	421	400	2.17
34	A	357	339	9.33
35	A	306	291	84.96
36	A	265	251	2.62
37	A	256	243	26.92
38	A	229	218	1.95
39	A	122	116	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.002	-0.353
C2	-0.776	-0.702	0.234
C3	1.722	-0.756	0.029
C4	0.521	1.460	0.106
O5	-2.010	-0.116	-0.153
H6	0.336	-0.013	-1.452
H7	1.684	-1.804	-0.312
H8	2.613	-0.287	-0.416
H9	1.858	-0.762	1.125
H10	-0.368	2.029	-0.212
H11	0.598	1.518	1.206
H12	1.402	1.968	-0.319
H13	-0.812	-1.743	-0.127
H14	-0.673	-0.744	1.340
H15	-2.053	0.741	0.290

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5306	1.5294	1.5300	2.4707	1.1057	2.1879	2.1838	2.1794	2.1901	2.1798	2.1850	2.1647	2.1631	2.6874
C2	1.5306		2.5065	2.5249	1.4203	2.1342	2.7501	3.4760	2.7809	2.7974	2.7863	3.4902	1.1021	1.1109	1.9281
C3	1.5294	2.5065		2.5219	3.7907	2.1607	1.1026	1.1017	1.1041	3.4904	2.7969	2.7655	2.7232	2.7293	4.0692
C4	1.5300	2.5249	2.5219		2.9931	2.1523	3.4902	2.7752	2.7863	1.1022	1.1050	1.1018	3.4769	2.7937	2.6791
O5	2.4707	1.4203	3.7907	2.9931		2.6835	4.0645	4.6341	4.1245	2.7020	3.3647	4.0018	2.0205	2.1003	0.9655
H6	1.1057	2.1342	2.1607	2.1523	2.6835		2.5149	2.5173	3.0854	2.4909	3.0795	2.5197	2.4622	3.0570	3.0510
H7	2.1879	2.7501	1.1026	3.4902	4.0645	2.5149		1.7823	1.7837	4.3488	3.8110	3.7830	2.5032	3.0668	4.5612
H8	2.1838	3.4760	1.1017	2.7752	4.6341	2.5173	1.7823		1.7808	3.7807	3.1549	2.5620	3.7328	3.7534	4.8301
H9	2.1794	2.7809	1.1041	2.7863	4.1245	3.0854	1.7837	1.7808		3.8118	2.6065	3.1220	3.1077	2.5395	4.2722
H10	2.1901	2.7974	3.4904	1.1022	2.7020	2.4909	4.3488	3.7807	3.8118		1.7902	1.7742	3.7986	3.1918	2.1793
H11	2.1798	2.7863	2.7969	1.1050	3.3647	3.0795	3.8110	3.1549	2.6065	1.7902		1.7819	3.7949	2.5978	2.9108
H12	2.1850	3.4902	2.7655	1.1018	4.0018	2.5197	3.7830	2.5620	3.1220	1.7742	1.7819		4.3254	3.7959	3.7166
H13	2.1647	1.1021	2.7232	3.4769	2.0205	2.4622	2.5032	3.7328	3.1077	3.7986	3.7949	4.3254		1.7805	2.8078
H14	2.1631	1.1109	2.7293	2.7937	2.1003	3.0570	3.0668	3.7534	2.5395	3.1918	2.5978	3.7959	1.7805		2.2833
H15	2.6874	1.9281	4.0692	2.6791	0.9655	3.0510	4.5612	4.8301	4.2722	2.1793	2.9108	3.7166	2.8078	2.2833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.660	C1	C2	H13	109.549
C1	C2	H14	108.914	C1	C3	H7	111.431
C1	C3	H8	111.155	C1	C3	H9	110.661
C1	C4	H10	111.584	C1	C4	H11	110.594
C1	C4	H12	111.200	C2	C1	C3	109.998
C2	C1	C4	111.173	C2	C1	H6	107.001
C2	O5	H15	106.267	C3	C1	C4	111.036
C3	C1	H6	109.102	C4	C1	H6	108.411
O5	C2	H13	105.771	O5	C2	H14	111.567
H7	C3	H8	107.904	H7	C3	H9	107.864
H8	C3	H9	107.668	H10	C4	H11	108.402
H10	C4	H12	107.210	H11	C4	H12	107.689
H13	C2	H14	107.134

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

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