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	hartrees
Energy at 0K	-232.928744
Energy at 298.15K	-232.940091
HF Energy	-232.143461
Nuclear repulsion energy	192.859671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3592	14.58
2	A	3144	2986	43.84
3	A	3142	2984	18.51
4	A	3134	2977	67.43
5	A	3128	2971	14.56
6	A	3120	2963	20.45
7	A	3066	2912	26.83
8	A	3061	2907	11.14
9	A	3056	2903	23.19
10	A	3017	2865	42.73
11	A	1569	1490	12.01
12	A	1558	1480	0.79
13	A	1556	1478	4.58
14	A	1548	1470	5.05
15	A	1541	1463	0.56
16	A	1476	1402	16.49
17	A	1463	1390	2.43
18	A	1458	1385	27.74
19	A	1433	1361	6.33
20	A	1416	1345	5.06
21	A	1367	1298	1.21
22	A	1287	1222	13.41
23	A	1236	1174	0.50
24	A	1195	1135	3.14
25	A	1151	1093	9.99
26	A	1115	1059	105.58
27	A	1002	952	0.14
28	A	981	932	7.32
29	A	956	908	0.39
30	A	926	879	7.82
31	A	842	800	6.47
32	A	502	477	6.37
33	A	432	410	1.85
34	A	372	354	18.73
35	A	323	307	92.41
36	A	271	257	10.91
37	A	254	241	25.90
38	A	230	218	1.47
39	A	127	120	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.003	-0.348
C2	-0.774	-0.702	0.237
C3	1.725	-0.755	0.029
C4	0.520	1.461	0.105
O5	-2.005	-0.117	-0.161
H6	0.335	-0.015	-1.442
H7	1.685	-1.797	-0.313
H8	2.608	-0.285	-0.421
H9	1.867	-0.761	1.119
H10	-0.366	2.023	-0.216
H11	0.596	1.526	1.200
H12	1.398	1.961	-0.321
H13	-0.805	-1.739	-0.120
H14	-0.683	-0.738	1.338
H15	-2.117	0.714	0.323

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5287	1.5302	1.5291	2.4651	1.0998	2.1831	2.1782	2.1781	2.1826	2.1769	2.1765	2.1586	2.1619	2.7470
C2	1.5287		2.5075	2.5245	1.4208	2.1264	2.7470	3.4700	2.7846	2.7925	2.7869	3.4822	1.0968	1.1046	1.9541
C3	1.5302	2.5075		2.5233	3.7889	2.1550	1.0977	1.0968	1.0987	3.4850	2.8012	2.7579	2.7184	2.7398	4.1235
C4	1.5291	2.5245	2.5233		2.9899	2.1461	3.4854	2.7720	2.7893	1.0971	1.0995	1.0968	3.4710	2.7938	2.7499
O5	2.4651	1.4208	3.7889	2.9899		2.6696	4.0576	4.6233	4.1290	2.6960	3.3640	3.9913	2.0182	2.0935	0.9682
H6	1.0998	2.1264	2.1550	2.1461	2.6696		2.5050	2.5063	3.0760	2.4790	3.0694	2.5086	2.4534	3.0471	3.1079
H7	2.1831	2.7470	1.0977	3.4854	4.0576	2.5050		1.7745	1.7763	4.3367	3.8101	3.7693	2.4981	3.0739	4.6006
H8	2.1782	3.4700	1.0968	2.7720	4.6233	2.5063	1.7745		1.7735	3.7697	3.1552	2.5531	3.7216	3.7581	4.8863
H9	2.1781	2.7846	1.0987	2.7893	4.1290	3.0760	1.7763	1.7735		3.8101	2.6179	3.1150	3.1033	2.5591	4.3224
H10	2.1826	2.7925	3.4850	1.0971	2.6960	2.4790	4.3367	3.7697	3.8101		1.7822	1.7687	3.7883	3.1840	2.2517
H11	2.1769	2.7869	2.8012	1.0995	3.3640	3.0694	3.8101	3.1552	2.6179	1.7822		1.7742	3.7898	2.6039	2.9644
H12	2.1765	3.4822	2.7579	1.0968	3.9913	2.5086	3.7693	2.5531	3.1150	1.7687	1.7742		4.3113	3.7909	3.7857
H13	2.1586	1.0968	2.7184	3.4710	2.0182	2.4534	2.4981	3.7216	3.1033	3.7883	3.7898	4.3113		1.7720	2.8168
H14	2.1619	1.1046	2.7398	2.7938	2.0935	3.0471	3.0739	3.7581	2.5591	3.1840	2.6039	3.7909	1.7720		2.2797
H15	2.7470	1.9541	4.1235	2.7499	0.9682	3.1079	4.6006	4.8863	4.3224	2.2517	2.9644	3.7857	2.8168	2.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.343	C1	C2	H13	109.506
C1	C2	H14	109.307	C1	C3	H7	111.287
C1	C3	H8	110.946	C1	C3	H9	110.825
C1	C4	H10	111.365	C1	C4	H11	110.761
C1	C4	H12	110.898	C2	C1	C3	110.119
C2	C1	C4	111.300	C2	C1	H6	106.857
C2	O5	H15	108.265	C3	C1	C4	111.139
C3	C1	H6	108.946	C4	C1	H6	108.340
O5	C2	H13	105.861	O5	C2	H14	111.375
H7	C3	H8	107.925	H7	C3	H9	107.951
H8	C3	H9	107.762	H10	C4	H11	108.453
H10	C4	H12	107.458	H11	C4	H12	107.763
H13	C2	H14	107.212

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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