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	hartrees
Energy at 0K	-232.548376
Energy at 298.15K	-232.559670
Nuclear repulsion energy	190.377185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3469	9.40
2	A	3145	2988	48.34
3	A	3143	2986	50.02
4	A	3139	2983	14.78
5	A	3131	2975	44.64
6	A	3127	2971	11.41
7	A	3060	2907	24.08
8	A	3048	2896	18.28
9	A	3045	2893	25.80
10	A	3020	2869	39.02
11	A	1586	1507	12.96
12	A	1577	1499	5.23
13	A	1573	1495	0.37
14	A	1569	1490	4.74
15	A	1562	1484	0.71
16	A	1489	1415	8.02
17	A	1469	1396	7.91
18	A	1439	1367	5.56
19	A	1431	1359	4.90
20	A	1395	1325	14.70
21	A	1376	1307	0.19
22	A	1291	1227	9.88
23	A	1244	1182	1.28
24	A	1188	1129	6.35
25	A	1130	1074	17.93
26	A	1024	973	42.29
27	A	1005	955	8.46
28	A	974	925	13.37
29	A	952	905	36.37
30	A	926	880	6.30
31	A	825	784	8.74
32	A	489	465	4.61
33	A	431	410	1.98
34	A	369	350	17.67
35	A	312	297	130.82
36	A	262	249	9.73
37	A	248	235	34.22
38	A	225	214	0.23
39	A	123	117	6.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.003	-0.345
C2	-0.767	-0.717	0.252
C3	1.752	-0.762	0.022
C4	0.532	1.480	0.108
O5	-2.049	-0.118	-0.167
H6	0.334	-0.016	-1.440
H7	1.709	-1.803	-0.329
H8	2.629	-0.283	-0.436
H9	1.901	-0.772	1.113
H10	-0.364	2.035	-0.204
H11	0.623	1.544	1.204
H12	1.404	1.979	-0.336
H13	-0.819	-1.749	-0.113
H14	-0.691	-0.740	1.354
H15	-2.187	0.732	0.299

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5417	1.5473	1.5462	2.5165	1.1024	2.1974	2.1908	2.1928	2.1961	2.1911	2.1907	2.1804	2.1819	2.8183
C2	1.5417		2.5300	2.5561	1.4758	2.1369	2.7657	3.4916	2.8042	2.8183	2.8197	3.5113	1.0957	1.1048	2.0292
C3	1.5473	2.5300		2.5539	3.8598	2.1692	1.0998	1.0988	1.1011	3.5144	2.8267	2.7864	2.7571	2.7829	4.2219
C4	1.5462	2.5561	2.5539		3.0478	2.1620	3.5151	2.7928	2.8207	1.0991	1.1018	1.0989	3.5066	2.8242	2.8260
O5	2.5165	1.4758	3.8598	3.0478		2.7032	4.1218	4.6880	4.2036	2.7341	3.4327	4.0436	2.0432	2.1320	0.9794
H6	1.1024	2.1369	2.1692	2.1620	2.7032		2.5139	2.5189	3.0897	2.4941	3.0839	2.5195	2.4678	3.0630	3.1525
H7	2.1974	2.7657	1.0998	3.5151	4.1218	2.5139		1.7799	1.7831	4.3640	3.8387	3.7949	2.5378	3.1185	4.6906
H8	2.1908	3.4916	1.0988	2.7928	4.6880	2.5189	1.7799		1.7798	3.7922	3.1702	2.5744	3.7599	3.7992	4.9758
H9	2.1928	2.8042	1.1011	2.8207	4.2036	3.0897	1.7831	1.7798		3.8399	2.6470	3.1490	3.1394	2.6038	4.4313
H10	2.1961	2.8183	3.5144	1.0991	2.7341	2.4941	4.3640	3.7922	3.8399		1.7886	1.7738	3.8118	3.1994	2.2965
H11	2.1911	2.8197	2.8267	1.1018	3.4327	3.0839	3.8387	3.1702	2.6470	1.7886		1.7808	3.8284	2.6395	3.0617
H12	2.1907	3.5113	2.7864	1.0989	4.0436	2.5195	3.7949	2.5744	3.1490	1.7738	1.7808		4.3461	3.8264	3.8541
H13	2.1804	1.0957	2.7571	3.5066	2.0432	2.4678	2.5378	3.7599	3.1394	3.8118	3.8284	4.3461		1.7851	2.8627
H14	2.1819	1.1048	2.7829	2.8242	2.1320	3.0630	3.1185	3.7992	2.6038	3.1994	2.6395	3.8264	1.7851		2.3488
H15	2.8183	2.0292	4.2219	2.8260	0.9794	3.1525	4.6906	4.9758	4.4313	2.2965	3.0617	3.8541	2.8627	2.3488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.000	C1	C2	H13	110.388
C1	C2	H14	109.968	C1	C3	H7	111.096
C1	C3	H8	110.635	C1	C3	H9	110.658
C1	C4	H10	111.112	C1	C4	H11	110.555
C1	C4	H12	110.698	C2	C1	C3	109.979
C2	C1	C4	111.739	C2	C1	H6	106.656
C2	O5	H15	109.824	C3	C1	C4	111.290
C3	C1	H6	108.745	C4	C1	H6	108.265
O5	C2	H13	104.255	O5	C2	H14	110.588
H7	C3	H8	108.109	H7	C3	H9	108.231
H8	C3	H9	108.001	H10	C4	H11	108.720
H10	C4	H12	107.612	H11	C4	H12	108.033
H13	C2	H14	108.428

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

using model chemistry: MP2=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: MP2=FULL/6-31G

States and conformations

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