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	hartrees
Energy at 0K	-232.561010
Energy at 298.15K	-232.572063
Nuclear repulsion energy	188.803996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3535	10.08
2	A	3138	3029	46.54
3	A	3119	3010	64.89
4	A	3115	3006	21.44
5	A	3109	3001	66.14
6	A	3102	2995	17.88
7	A	3055	2949	14.96
8	A	3012	2907	66.70
9	A	3008	2903	14.53
10	A	3006	2902	36.89
11	A	1554	1500	18.00
12	A	1544	1491	7.71
13	A	1537	1483	5.52
14	A	1534	1481	2.00
15	A	1525	1472	0.51
16	A	1463	1412	12.06
17	A	1444	1394	13.57
18	A	1422	1372	9.17
19	A	1405	1356	1.05
20	A	1363	1316	10.14
21	A	1346	1299	0.93
22	A	1263	1219	10.61
23	A	1222	1180	1.77
24	A	1166	1125	8.91
25	A	1112	1073	21.66
26	A	1006	971	42.34
27	A	987	953	7.37
28	A	954	921	14.73
29	A	938	905	46.09
30	A	914	883	2.38
31	A	807	779	9.93
32	A	472	456	3.85
33	A	423	408	1.67
34	A	355	343	8.30
35	A	285	275	138.62
36	A	249	240	27.16
37	A	231	223	18.58
38	A	199	192	1.52
39	A	101	97	5.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.003	-0.356
C2	-0.771	-0.725	0.251
C3	1.763	-0.772	0.026
C4	0.541	1.491	0.110
O5	-2.070	-0.117	-0.161
H6	0.342	-0.015	-1.457
H7	1.711	-1.825	-0.309
H8	2.646	-0.304	-0.447
H9	1.916	-0.763	1.123
H10	-0.322	2.076	-0.257
H11	0.570	1.553	1.216
H12	1.456	1.971	-0.283
H13	-0.839	-1.756	-0.129
H14	-0.696	-0.749	1.359
H15	-2.195	0.755	0.279

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5556	1.5618	1.5612	2.5426	1.1080	2.2148	2.2070	2.2108	2.2180	2.2102	2.2057	2.1998	2.2012	2.8338
C2	1.5556		2.5449	2.5795	1.4919	2.1590	2.7729	3.5129	2.8256	2.8811	2.8142	3.5375	1.1010	1.1103	2.0539
C3	1.5618	2.5449		2.5735	3.8933	2.1890	1.1061	1.1051	1.1074	3.5410	2.8719	2.7774	2.7865	2.7969	4.2505
C4	1.5612	2.5795	2.5735		3.0789	2.1827	3.5416	2.8218	2.8284	1.1055	1.1082	1.1051	3.5365	2.8475	2.8391
O5	2.5426	1.4919	3.8933	3.0789		2.7404	4.1521	4.7282	4.2374	2.8053	3.4139	4.0998	2.0498	2.1439	0.9843
H6	1.1080	2.1590	2.1890	2.1827	2.7404		2.5435	2.5319	3.1133	2.5003	3.1076	2.5619	2.4879	3.0893	3.1693
H7	2.2148	2.7729	1.1061	3.5416	4.1521	2.5435		1.7902	1.7940	4.3992	3.8784	3.8047	2.5580	3.1198	4.7187
H8	2.2070	3.5129	1.1051	2.8218	4.7282	2.5319	1.7902		1.7906	3.8091	3.2442	2.5727	3.7886	3.8240	5.0085
H9	2.2108	2.8256	1.1074	2.8284	4.2374	3.1133	1.7940	1.7906		3.8697	2.6812	3.1088	3.1850	2.6227	4.4637
H10	2.2180	2.8811	3.5410	1.1055	2.8053	2.5003	4.3992	3.8091	3.8697		1.7998	1.7819	3.8680	3.2752	2.3533
H11	2.2102	2.8142	2.8719	1.1082	3.4139	3.1076	3.8784	3.2442	2.6812	1.7998		1.7908	3.8399	2.6311	3.0271
H12	2.2057	3.5375	2.7774	1.1051	4.0998	2.5619	3.8047	2.5727	3.1088	1.7819	1.7908		4.3796	3.8371	3.8894
H13	2.1998	1.1010	2.7865	3.5365	2.0498	2.4879	2.5580	3.7886	3.1850	3.8680	3.8399	4.3796		1.8020	2.8826
H14	2.2012	1.1103	2.7969	2.8475	2.1439	3.0893	3.1198	3.8240	2.6227	3.2752	2.6311	3.8371	1.8020		2.3828
H15	2.8338	2.0539	4.2505	2.8391	0.9843	3.1693	4.7187	5.0085	4.4637	2.3533	3.0271	3.8894	2.8826	2.3828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.079	C1	C2	H13	110.641
C1	C2	H14	110.200	C1	C3	H7	111.078
C1	C3	H8	110.521	C1	C3	H9	110.686
C1	C4	H10	111.406	C1	C4	H11	110.631
C1	C4	H12	110.464	C2	C1	C3	109.447
C2	C1	C4	111.711	C2	C1	H6	107.105
C2	O5	H15	110.401	C3	C1	C4	110.980
C3	C1	H6	108.962	C4	C1	H6	108.518
O5	C2	H13	103.445	O5	C2	H14	110.088
H7	C3	H8	108.107	H7	C3	H9	108.283
H8	C3	H9	108.059	H10	C4	H11	108.779
H10	C4	H12	107.423	H11	C4	H12	108.017
H13	C2	H14	109.156

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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