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	hartrees
Energy at 0K	-233.066426
Energy at 298.15K	-233.077719
HF Energy	-232.177521
Nuclear repulsion energy	193.674138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3898	3682	27.46
2	A	3194	3016	26.40
3	A	3192	3015	9.62
4	A	3185	3009	34.78
5	A	3181	3005	9.32
6	A	3154	2979	23.85
7	A	3111	2938	13.64
8	A	3095	2923	13.74
9	A	3091	2919	15.15
10	A	3050	2880	37.46
11	A	1547	1461	11.82
12	A	1534	1449	4.42
13	A	1530	1445	0.27
14	A	1523	1438	4.08
15	A	1516	1432	0.65
16	A	1443	1363	23.08
17	A	1427	1348	6.65
18	A	1419	1341	13.71
19	A	1411	1333	2.72
20	A	1382	1305	3.39
21	A	1336	1262	0.67
22	A	1266	1195	11.00
23	A	1217	1149	0.27
24	A	1177	1112	1.81
25	A	1139	1076	1.97
26	A	1104	1042	114.47
27	A	989	934	0.31
28	A	969	915	5.74
29	A	936	884	0.73
30	A	911	861	7.85
31	A	837	791	5.68
32	A	493	466	5.49
33	A	419	396	2.22
34	A	360	340	19.09
35	A	316	298	66.88
36	A	261	247	3.27
37	A	249	236	33.69
38	A	228	215	3.25
39	A	128	121	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.003	-0.356
C2	-0.768	-0.702	0.233
C3	1.720	-0.747	0.033
C4	0.509	1.456	0.105
O5	-1.995	-0.119	-0.156
H6	0.336	-0.015	-1.445
H7	1.686	-1.786	-0.303
H8	2.600	-0.278	-0.410
H9	1.853	-0.748	1.118
H10	-0.377	2.011	-0.211
H11	0.583	1.514	1.195
H12	1.380	1.962	-0.316
H13	-0.798	-1.734	-0.128
H14	-0.666	-0.742	1.328
H15	-2.089	0.701	0.331

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5243	1.5264	1.5252	2.4541	1.0952	2.1764	2.1711	2.1703	2.1752	2.1693	2.1695	2.1498	2.1518	2.7192
C2	1.5243		2.4958	2.5110	1.4136	2.1232	2.7355	3.4551	2.7666	2.7767	2.7684	3.4661	1.0928	1.1000	1.9296
C3	1.5264	2.4958		2.5146	3.7719	2.1528	1.0924	1.0916	1.0934	3.4726	2.7847	2.7523	2.7088	2.7141	4.0850
C4	1.5252	2.5110	2.5146		2.9691	2.1436	3.4731	2.7652	2.7732	1.0919	1.0943	1.0916	3.4547	2.7761	2.7145
O5	2.4541	1.4136	3.7719	2.9691		2.6653	4.0437	4.6048	4.1020	2.6744	3.3374	3.9677	2.0103	2.0875	0.9580
H6	1.0952	2.1232	2.1528	2.1436	2.6653		2.5032	2.5036	3.0674	2.4766	3.0608	2.5046	2.4446	3.0366	3.0896
H7	2.1764	2.7355	1.0924	3.4731	4.0437	2.5032		1.7665	1.7673	4.3220	3.7882	3.7606	2.4910	3.0462	4.5646
H8	2.1711	3.4551	1.0916	2.7652	4.6048	2.5036	1.7665		1.7647	3.7607	3.1396	2.5529	3.7077	3.7285	4.8470
H9	2.1703	2.7666	1.0934	2.7732	4.1020	3.0674	1.7673	1.7647		3.7880	2.5953	3.1023	3.0906	2.5275	4.2726
H10	2.1752	2.7767	3.4726	1.0919	2.6744	2.4766	4.3220	3.7607	3.7880		1.7734	1.7608	3.7686	3.1666	2.2222
H11	2.1693	2.7684	2.7847	1.0943	3.3374	3.0608	3.7882	3.1396	2.5953	1.7734		1.7657	3.7690	2.5823	2.9235
H12	2.1695	3.4661	2.7523	1.0916	3.9677	2.5046	3.7606	2.5529	3.1023	1.7608	1.7657		4.2938	3.7681	3.7470
H13	2.1498	1.0928	2.7088	3.4547	2.0103	2.4446	2.4910	3.7077	3.0906	3.7686	3.7690	4.2938		1.7659	2.7932
H14	2.1518	1.1000	2.7141	2.7761	2.0875	3.0366	3.0462	3.7285	2.5275	3.1666	2.5823	3.7681	1.7659		2.2583
H15	2.7192	1.9296	4.0850	2.7145	0.9580	3.0896	4.5646	4.8470	4.2726	2.2222	2.9235	3.7470	2.7932	2.2583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.245	C1	C2	H13	109.353
C1	C2	H14	109.094	C1	C3	H7	111.338
C1	C3	H8	110.963	C1	C3	H9	110.784
C1	C4	H10	111.357	C1	C4	H11	110.745
C1	C4	H12	110.921	C2	C1	C3	109.790
C2	C1	C4	110.859	C2	C1	H6	107.156
C2	O5	H15	107.342	C3	C1	C4	110.980
C3	C1	H6	109.296	C4	C1	H6	108.664
O5	C2	H13	105.943	O5	C2	H14	111.695
H7	C3	H8	107.968	H7	C3	H9	107.908
H8	C3	H9	107.733	H10	C4	H11	108.427
H10	C4	H12	107.493	H11	C4	H12	107.754
H13	C2	H14	107.284

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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