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	hartrees
Energy at 0K	-231.359442
Energy at 298.15K	-231.370797
Nuclear repulsion energy	191.046876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3370	3.13
2	A	3158	3016	26.17
3	A	3153	3010	41.37
4	A	3150	3008	45.05
5	A	3143	3001	21.08
6	A	3140	2998	3.53
7	A	3103	2962	5.90
8	A	3073	2934	12.30
9	A	3071	2932	20.72
10	A	3029	2892	41.56
11	A	1617	1544	12.50
12	A	1605	1533	5.81
13	A	1599	1527	1.74
14	A	1597	1524	3.22
15	A	1590	1518	1.29
16	A	1497	1429	8.59
17	A	1476	1409	9.83
18	A	1446	1381	4.88
19	A	1440	1375	2.00
20	A	1419	1355	17.70
21	A	1382	1320	0.53
22	A	1306	1247	11.89
23	A	1242	1186	3.35
24	A	1185	1132	8.23
25	A	1137	1085	8.01
26	A	1031	985	40.55
27	A	1006	961	11.46
28	A	982	938	14.02
29	A	956	912	21.44
30	A	928	886	8.23
31	A	814	777	7.21
32	A	483	461	3.36
33	A	431	411	3.42
34	A	383	366	44.67
35	A	332	317	49.23
36	A	268	256	3.03
37	A	246	235	9.19
38	A	236	225	51.19
39	A	115	110	11.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.002	-0.362
C2	-0.753	-0.738	0.235
C3	1.765	-0.728	0.036
C4	0.486	1.475	0.106
O5	-2.034	-0.125	-0.159
H6	0.350	-0.016	-1.453
H7	1.750	-1.769	-0.307
H8	2.635	-0.230	-0.407
H9	1.882	-0.722	1.126
H10	-0.436	1.982	-0.199
H11	0.577	1.522	1.199
H12	1.333	2.010	-0.335
H13	-0.794	-1.759	-0.156
H14	-0.641	-0.789	1.329
H15	-2.138	0.700	0.381

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5425	1.5458	1.5462	2.5076	1.0967	2.1906	2.1863	2.1804	2.1801	2.1818	2.1892	2.1724	2.1681	2.7922
C2	1.5425		2.5263	2.5398	1.4737	2.1412	2.7608	3.4857	2.7817	2.7726	2.7944	3.4971	1.0935	1.1018	2.0016
C3	1.5458	2.5263		2.5489	3.8521	2.1733	1.0963	1.0954	1.0970	3.4991	2.7976	2.7967	2.7656	2.7326	4.1703
C4	1.5462	2.5398	2.5489		2.9971	2.1620	3.5066	2.7917	2.7958	1.0950	1.0977	1.0951	3.4879	2.8090	2.7495
O5	2.5076	1.4737	3.8521	2.9971		2.7151	4.1286	4.6774	4.1644	2.6451	3.3732	3.9912	2.0513	2.1440	0.9911
H6	1.0967	2.1412	2.1733	2.1620	2.7151		2.5185	2.5222	3.0812	2.4866	3.0741	2.5140	2.4549	3.0526	3.1725
H7	2.1906	2.7608	1.0963	3.5066	4.1286	2.5185		1.7780	1.7804	4.3428	3.8046	3.8022	2.5483	3.0588	4.6566
H8	2.1863	3.4857	1.0954	2.7917	4.6774	2.5222	1.7780		1.7775	3.7907	3.1439	2.5925	3.7627	3.7495	4.9262
H9	2.1804	2.7817	1.0970	2.7958	4.1644	3.0812	1.7804	1.7775		3.7996	2.5961	3.1467	3.1428	2.5315	4.3281
H10	2.1801	2.7726	3.4991	1.0950	2.6451	2.4866	4.3428	3.7907	3.7996		1.7870	1.7743	3.7581	3.1708	2.2083
H11	2.1818	2.7944	2.7976	1.0977	3.3732	3.0741	3.8046	3.1439	2.5961	1.7870		1.7791	3.8051	2.6152	2.9526
H12	2.1892	3.4971	2.7967	1.0951	3.9912	2.5140	3.8022	2.5925	3.1467	1.7743	1.7791		4.3313	3.8080	3.7785
H13	2.1724	1.0935	2.7656	3.4879	2.0513	2.4549	2.5483	3.7627	3.1428	3.7581	3.8051	4.3313		1.7805	2.8529
H14	2.1681	1.1018	2.7326	2.8090	2.1440	3.0526	3.0588	3.7495	2.5315	3.1708	2.6152	3.8080	1.7805		2.3143
H15	2.7922	2.0016	4.1703	2.7495	0.9911	3.1725	4.6566	4.9262	4.3281	2.2083	2.9526	3.7785	2.8529	2.3143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.461	C1	C2	H13	109.828
C1	C2	H14	109.012	C1	C3	H7	110.865
C1	C3	H8	110.581	C1	C3	H9	110.019
C1	C4	H10	110.089	C1	C4	H11	110.062
C1	C4	H12	110.801	C2	C1	C3	109.775
C2	C1	C4	110.633	C2	C1	H6	107.233
C2	O5	H15	106.957	C3	C1	C4	111.044
C3	C1	H6	109.485	C4	C1	H6	108.580
O5	C2	H13	105.116	O5	C2	H14	111.889
H7	C3	H8	108.431	H7	C3	H9	108.533
H8	C3	H9	108.341	H10	C4	H11	109.166
H10	C4	H12	108.224	H11	C4	H12	108.449
H13	C2	H14	108.400

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

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

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