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	hartrees
Energy at 0K	-229.540642
Energy at 298.15K	-229.551652
Nuclear repulsion energy	188.552657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3383	40.16
2	A	3552	3097	3.47
3	A	3550	3096	5.49
4	A	3550	3095	1.12
5	A	3546	3092	3.71
6	A	3472	3027	7.26
7	A	3435	2995	3.63
8	A	3370	2939	3.99
9	A	3368	2937	2.36
10	A	3341	2913	15.46
11	A	1744	1521	2.46
12	A	1741	1518	1.07
13	A	1737	1514	0.74
14	A	1734	1511	0.34
15	A	1709	1490	1.04
16	A	1639	1429	13.99
17	A	1628	1419	0.26
18	A	1619	1412	1.24
19	A	1571	1370	2.39
20	A	1537	1340	6.56
21	A	1470	1282	15.46
22	A	1391	1213	4.09
23	A	1325	1156	2.40
24	A	1274	1111	1.16
25	A	1243	1084	0.25
26	A	1194	1041	16.14
27	A	1085	946	0.41
28	A	1053	918	2.11
29	A	1041	908	0.71
30	A	992	865	3.51
31	A	887	773	4.13
32	A	498	435	3.97
33	A	444	387	9.56
34	A	372	324	19.81
35	A	356	310	40.76
36	A	272	237	0.40
37	A	236	205	1.35
38	A	221	193	0.10
39	A	96	84	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.002	-0.354
C2	-0.826	-0.669	0.276
C3	1.725	-0.836	0.013
C4	0.624	1.486	0.114
O5	-2.092	-0.100	-0.175
H6	0.337	-0.005	-1.457
H7	1.626	-1.873	-0.351
H8	2.629	-0.394	-0.441
H9	1.869	-0.865	1.107
H10	-0.239	2.102	-0.191
H11	0.720	1.540	1.212
H12	1.530	1.930	-0.333
H13	-0.851	-1.738	-0.028
H14	-0.734	-0.641	1.389
H15	-2.037	0.843	0.200

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5803	1.5632	1.5641	2.5585	1.1091	2.2094	2.2082	2.2088	2.2178	2.2106	2.2061	2.2024	2.2076	2.6907
C2	1.5803		2.5701	2.6026	1.4599	2.1901	2.8026	3.5390	2.8266	2.8706	2.8542	3.5609	1.1114	1.1165	1.9392
C3	1.5632	2.5701		2.5711	3.8922	2.1860	1.1035	1.1035	1.1038	3.5395	2.8449	2.7944	2.7303	2.8247	4.1242
C4	1.5641	2.6026	2.5711		3.1586	2.1843	3.5353	2.8031	2.8392	1.1037	1.1039	1.1032	3.5482	2.8276	2.7395
O5	2.5585	1.4599	3.8922	3.1586		2.7480	4.1232	4.7374	4.2330	2.8774	3.5383	4.1554	2.0604	2.1406	1.0160
H6	1.1091	2.1901	2.1860	2.1843	2.7480		2.5248	2.5368	3.1081	2.5241	3.1076	2.5366	2.5411	3.1061	3.0164
H7	2.2094	2.8026	1.1035	3.5353	4.1232	2.5248		1.7889	1.7888	4.3932	3.8617	3.8044	2.5021	3.1802	4.5934
H8	2.2082	3.5390	1.1035	2.8031	4.7374	2.5368	1.7889		1.7880	3.8097	3.1809	2.5731	3.7533	3.8364	4.8694
H9	2.2088	2.8266	1.1038	2.8392	4.2330	3.1081	1.7888	1.7880		3.8639	2.6677	3.1625	3.0738	2.6277	4.3587
H10	2.2178	2.8706	3.5395	1.1037	2.8774	2.5241	4.3932	3.8097	3.8639		1.7899	1.7832	3.8915	3.2037	2.2292
H11	2.2106	2.8542	2.8449	1.1039	3.5383	3.1076	3.8617	3.1809	2.6677	1.7899		1.7874	3.8408	2.6274	3.0186
H12	2.2061	3.5609	2.7944	1.1032	4.1554	2.5366	3.8044	2.5731	3.1625	1.7832	1.7874		4.3842	3.8344	3.7672
H13	2.2024	1.1114	2.7303	3.5482	2.0604	2.5411	2.5021	3.7533	3.0738	3.8915	3.8408	4.3842		1.7951	2.8496
H14	2.2076	1.1165	2.8247	2.8276	2.1406	3.1061	3.1802	3.8364	2.6277	3.2037	2.6274	3.8344	1.7951		2.3054
H15	2.6907	1.9392	4.1242	2.7395	1.0160	3.0164	4.5934	4.8694	4.3587	2.2292	3.0186	3.7672	2.8496	2.3054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.549	C1	C2	H13	108.556
C1	C2	H14	108.674	C1	C3	H7	110.714
C1	C3	H8	110.624	C1	C3	H9	110.647
C1	C4	H10	111.299	C1	C4	H11	110.716
C1	C4	H12	110.405	C2	C1	C3	109.687
C2	C1	C4	111.726	C2	C1	H6	107.754
C2	O5	H15	101.605	C3	C1	C4	110.602
C3	C1	H6	108.580	C4	C1	H6	108.389
O5	C2	H13	105.709	O5	C2	H14	111.678
H7	C3	H8	108.298	H7	C3	H9	108.268
H8	C3	H9	108.198	H10	C4	H11	108.346
H10	C4	H12	107.806	H11	C4	H12	108.156
H13	C2	H14	107.369

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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