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	hartrees
Energy at 0K	-233.089068
Energy at 298.15K	-233.100326
Nuclear repulsion energy	192.883752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3920	3740	19.39
2	A	3123	2980	52.73
3	A	3121	2977	18.66
4	A	3115	2972	78.90
5	A	3107	2965	22.25
6	A	3105	2963	11.15
7	A	3056	2915	18.40
8	A	3041	2902	20.33
9	A	3036	2896	27.28
10	A	3003	2865	46.35
11	A	1539	1468	10.69
12	A	1529	1459	0.64
13	A	1527	1457	5.36
14	A	1517	1447	4.48
15	A	1511	1441	0.85
16	A	1461	1394	33.93
17	A	1442	1376	2.88
18	A	1434	1368	13.18
19	A	1423	1357	2.92
20	A	1393	1329	2.04
21	A	1347	1285	1.15
22	A	1273	1214	12.35
23	A	1220	1164	0.10
24	A	1184	1129	3.46
25	A	1144	1092	8.91
26	A	1115	1064	101.61
27	A	989	944	0.13
28	A	971	926	6.02
29	A	941	898	0.14
30	A	919	877	4.25
31	A	833	795	5.60
32	A	498	475	7.12
33	A	421	402	0.62
34	A	358	342	6.36
35	A	295	281	98.50
36	A	267	254	5.80
37	A	252	240	17.16
38	A	216	206	1.35
39	A	109	104	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.003	-0.351
C2	-0.778	-0.706	0.234
C3	1.723	-0.760	0.030
C4	0.523	1.464	0.106
O5	-2.010	-0.114	-0.151
H6	0.338	-0.013	-1.445
H7	1.676	-1.804	-0.303
H8	2.608	-0.298	-0.424
H9	1.864	-0.757	1.120
H10	-0.350	2.037	-0.231
H11	0.576	1.523	1.203
H12	1.414	1.957	-0.301
H13	-0.815	-1.738	-0.132
H14	-0.684	-0.745	1.332
H15	-2.055	0.739	0.281

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5323	1.5333	1.5336	2.4697	1.0992	2.1843	2.1808	2.1782	2.1884	2.1781	2.1803	2.1621	2.1626	2.6857
C2	1.5323		2.5097	2.5333	1.4201	2.1313	2.7412	3.4726	2.7872	2.8141	2.7824	3.4897	1.0956	1.1037	1.9294
C3	1.5333	2.5097		2.5284	3.7930	2.1569	1.0970	1.0962	1.0985	3.4906	2.8111	2.7541	2.7252	2.7366	4.0727
C4	1.5336	2.5333	2.5284		2.9957	2.1500	3.4897	2.7807	2.7858	1.0967	1.0994	1.0962	3.4788	2.8004	2.6841
O5	2.4697	1.4201	3.7930	2.9957		2.6828	4.0576	4.6293	4.1279	2.7181	3.3472	4.0043	2.0160	2.0879	0.9577
H6	1.0992	2.1313	2.1569	2.1500	2.6828		2.5102	2.5048	3.0757	2.4792	3.0702	2.5193	2.4553	3.0486	3.0451
H7	2.1843	2.7412	1.0970	3.4897	4.0576	2.5102		1.7749	1.7763	4.3424	3.8140	3.7698	2.4979	3.0599	4.5531
H8	2.1808	3.4726	1.0962	2.7807	4.6293	2.5048	1.7749		1.7737	3.7726	3.1764	2.5544	3.7248	3.7573	4.8286
H9	2.1782	2.7872	1.0985	2.7858	4.1279	3.0757	1.7763	1.7737		3.8118	2.6203	3.0960	3.1160	2.5569	4.2786
H10	2.1884	2.8141	3.4906	1.0967	2.7181	2.4792	4.3424	3.7726	3.8118		1.7822	1.7667	3.8042	3.2084	2.2032
H11	2.1781	2.7824	2.8111	1.0994	3.3472	3.0702	3.8140	3.1764	2.6203	1.7822		1.7746	3.7886	2.5982	2.8965
H12	2.1803	3.4897	2.7541	1.0962	4.0043	2.5193	3.7698	2.5544	3.0960	1.7667	1.7746		4.3184	3.7905	3.7224
H13	2.1621	1.0956	2.7252	3.4788	2.0160	2.4553	2.4979	3.7248	3.1160	3.8042	3.7886	4.3184		1.7743	2.8007
H14	2.1626	1.1037	2.7366	2.8004	2.0879	3.0486	3.0599	3.7573	2.5569	3.2084	2.5982	3.7905	1.7743		2.2783
H15	2.6857	1.9294	4.0727	2.6841	0.9577	3.0451	4.5531	4.8286	4.2786	2.2032	2.8965	3.7224	2.8007	2.2783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.484	C1	C2	H13	109.600
C1	C2	H14	109.170	C1	C3	H7	111.206
C1	C3	H8	110.977	C1	C3	H9	110.637
C1	C4	H10	111.531	C1	C4	H11	110.551
C1	C4	H12	110.910	C2	C1	C3	109.905
C2	C1	C4	111.438	C2	C1	H6	107.019
C2	O5	H15	106.854	C3	C1	C4	111.061
C3	C1	H6	108.925	C4	C1	H6	108.365
O5	C2	H13	105.797	O5	C2	H14	111.022
H7	C3	H8	108.041	H7	C3	H9	108.011
H8	C3	H9	107.837	H10	C4	H11	108.497
H10	C4	H12	107.353	H11	C4	H12	107.857
H13	C2	H14	107.560

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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