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	hartrees
Energy at 0K	-232.936094
Energy at 298.15K	-232.947459
Nuclear repulsion energy	193.482653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3656	20.21
2	A	3220	3016	34.69
3	A	3218	3014	17.02
4	A	3209	3005	52.73
5	A	3205	3002	11.49
6	A	3183	2981	29.63
7	A	3132	2933	18.30
8	A	3117	2919	16.48
9	A	3113	2916	21.48
10	A	3070	2875	46.47
11	A	1576	1476	10.06
12	A	1564	1465	3.91
13	A	1560	1461	0.24
14	A	1554	1455	4.12
15	A	1548	1449	0.78
16	A	1472	1379	13.57
17	A	1456	1363	1.78
18	A	1449	1357	20.03
19	A	1426	1335	5.03
20	A	1408	1318	8.26
21	A	1364	1278	1.55
22	A	1285	1204	11.82
23	A	1238	1160	0.25
24	A	1196	1120	2.70
25	A	1148	1075	5.60
26	A	1103	1033	114.07
27	A	1004	941	0.16
28	A	983	921	7.96
29	A	956	895	0.33
30	A	926	867	8.52
31	A	845	792	6.07
32	A	501	469	5.74
33	A	428	401	1.72
34	A	369	346	22.40
35	A	323	303	81.52
36	A	266	250	8.30
37	A	256	240	30.54
38	A	232	217	1.79
39	A	127	119	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.003	-0.350
C2	-0.767	-0.708	0.228
C3	1.724	-0.747	0.034
C4	0.512	1.458	0.103
O5	-2.005	-0.115	-0.155
H6	0.345	-0.014	-1.439
H7	1.690	-1.784	-0.302
H8	2.602	-0.278	-0.410
H9	1.858	-0.748	1.117
H10	-0.367	2.011	-0.226
H11	0.572	1.518	1.193
H12	1.387	1.960	-0.306
H13	-0.807	-1.733	-0.142
H14	-0.673	-0.757	1.322
H15	-2.094	0.706	0.342

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5256	1.5257	1.5249	2.4678	1.0937	2.1741	2.1692	2.1663	2.1725	2.1656	2.1693	2.1547	2.1541	2.7305
C2	1.5256		2.4990	2.5182	1.4254	2.1202	2.7340	3.4559	2.7714	2.7861	2.7710	3.4708	1.0905	1.0984	1.9422
C3	1.5257	2.4990		2.5172	3.7870	2.1464	1.0904	1.0896	1.0916	3.4713	2.7931	2.7492	2.7219	2.7214	4.0965
C4	1.5249	2.5182	2.5172		2.9787	2.1386	3.4729	2.7657	2.7760	1.0896	1.0926	1.0896	3.4611	2.7918	2.7222
O5	2.4678	1.4254	3.7870	2.9787		2.6791	4.0570	4.6172	4.1159	2.6848	3.3351	3.9794	2.0136	2.0897	0.9635
H6	1.0937	2.1202	2.1464	2.1386	2.6791		2.4961	2.4952	3.0593	2.4658	3.0535	2.5037	2.4411	3.0341	3.1041
H7	2.1741	2.7340	1.0904	3.4729	4.0570	2.4961		1.7635	1.7650	4.3174	3.7930	3.7561	2.5023	3.0456	4.5748
H8	2.1692	3.4559	1.0896	2.7657	4.6172	2.4952	1.7635		1.7622	3.7543	3.1492	2.5492	3.7160	3.7357	4.8566
H9	2.1663	2.7714	1.0916	2.7760	4.1159	3.0593	1.7650	1.7622		3.7908	2.6068	3.0956	3.1073	2.5393	4.2812
H10	2.1725	2.7861	3.4713	1.0896	2.6848	2.4658	4.3174	3.7543	3.7908		1.7717	1.7570	3.7710	3.1867	2.2382
H11	2.1656	2.7710	2.7931	1.0926	3.3351	3.0535	3.7930	3.1492	2.6068	1.7717		1.7627	3.7751	2.5969	2.9135
H12	2.1693	3.4708	2.7492	1.0896	3.9794	2.5037	3.7561	2.5492	3.0956	1.7570	1.7627		4.2988	3.7789	3.7566
H13	2.1547	1.0905	2.7219	3.4611	2.0136	2.4411	2.5023	3.7160	3.1073	3.7710	3.7751	4.2988		1.7642	2.7997
H14	2.1541	1.0984	2.7214	2.7918	2.0897	3.0341	3.0456	3.7357	2.5393	3.1867	2.5969	3.7789	1.7642		2.2621
H15	2.7305	1.9422	4.0965	2.7222	0.9635	3.1041	4.5748	4.8566	4.2812	2.2382	2.9135	3.7566	2.7997	2.2621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.455	C1	C2	H13	109.784
C1	C2	H14	109.280	C1	C3	H7	111.332
C1	C3	H8	110.985	C1	C3	H9	110.631
C1	C4	H10	111.301	C1	C4	H11	110.570
C1	C4	H12	111.048	C2	C1	C3	109.971
C2	C1	C4	111.282	C2	C1	H6	106.925
C2	O5	H15	107.193	C3	C1	C4	111.210
C3	C1	H6	108.937	C4	C1	H6	108.380
O5	C2	H13	105.551	O5	C2	H14	111.130
H7	C3	H8	107.987	H7	C3	H9	107.979
H8	C3	H9	107.787	H10	C4	H11	108.558
H10	C4	H12	107.461	H11	C4	H12	107.765
H13	C2	H14	107.416

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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