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	hartrees
Energy at 0K	-43.856676
Energy at 298.15K	-43.867712
Nuclear repulsion energy	109.912798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3547	13.51
2	A	3089	3015	51.06
3	A	3067	2993	70.72
4	A	3063	2990	25.75
5	A	3056	2983	71.51
6	A	3049	2976	15.81
7	A	2996	2924	17.73
8	A	2960	2889	61.95
9	A	2952	2882	13.12
10	A	2950	2879	40.78
11	A	1540	1503	14.22
12	A	1532	1495	6.15
13	A	1525	1488	1.59
14	A	1520	1484	3.75
15	A	1511	1475	0.55
16	A	1454	1419	10.77
17	A	1434	1400	9.45
18	A	1413	1379	12.14
19	A	1386	1353	2.43
20	A	1349	1316	10.73
21	A	1330	1298	0.23
22	A	1252	1222	7.88
23	A	1208	1179	0.62
24	A	1156	1129	6.07
25	A	1093	1067	18.63
26	A	1001	977	55.84
27	A	978	955	1.05
28	A	936	913	35.08
29	A	926	903	13.87
30	A	888	867	5.94
31	A	803	784	8.15
32	A	470	459	4.84
33	A	406	396	0.57
34	A	350	342	10.10
35	A	282	275	125.91
36	A	247	241	30.89
37	A	224	219	20.45
38	A	195	191	2.53
39	A	96	94	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.463	0.003	-0.354
C2	-0.772	-0.723	0.258
C3	1.768	-0.773	0.023
C4	0.542	1.494	0.110
O5	-2.072	-0.119	-0.168
H6	0.334	-0.018	-1.452
H7	1.719	-1.821	-0.323
H8	2.650	-0.300	-0.441
H9	1.917	-0.776	1.119
H10	-0.328	2.072	-0.246
H11	0.582	1.555	1.214
H12	1.448	1.978	-0.293
H13	-0.838	-1.758	-0.108
H14	-0.704	-0.728	1.365
H15	-2.208	0.742	0.288

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5579	1.5641	1.5631	2.5448	1.1064	2.2151	2.2093	2.2110	2.2176	2.2095	2.2075	2.2032	2.2022	2.8450
C2	1.5579		2.5509	2.5813	1.4956	2.1550	2.7835	3.5180	2.8238	2.8746	2.8176	3.5394	1.0993	1.1089	2.0521
C3	1.5641	2.5509		2.5787	3.8997	2.1917	1.1045	1.1035	1.1060	3.5441	2.8718	2.7873	2.7886	2.8127	4.2631
C4	1.5631	2.5813	2.5787		3.0838	2.1838	3.5444	2.8220	2.8390	1.1038	1.1070	1.1035	3.5390	2.8397	2.8565
O5	2.5448	1.4956	3.8997	3.0838		2.7288	4.1587	4.7332	4.2425	2.8009	3.4287	4.0991	2.0524	2.1428	0.9837
H6	1.1064	2.1550	2.1917	2.1838	2.7288		2.5395	2.5431	3.1132	2.5018	3.1061	2.5632	2.4914	3.0848	3.1728
H7	2.2151	2.7835	1.1045	3.5444	4.1587	2.5395		1.7877	1.7915	4.3994	3.8801	3.8087	2.5670	3.1483	4.7294
H8	2.2093	3.5180	1.1035	2.8220	4.7332	2.5431	1.7877		1.7880	3.8121	3.2337	2.5792	3.7951	3.8330	5.0217
H9	2.2110	2.8238	1.1060	2.8390	4.2425	3.1132	1.7915	1.7880		3.8748	2.6878	3.1294	3.1717	2.6328	4.4733
H10	2.2176	2.8746	3.5441	1.1038	2.8009	2.5018	4.3994	3.8121	3.8748		1.7972	1.7798	3.8659	3.2523	2.3638
H11	2.2095	2.8176	2.8718	1.1070	3.4287	3.1061	3.8801	3.2337	2.6878	1.7972		1.7890	3.8393	2.6248	3.0502
H12	2.2075	3.5394	2.7873	1.1035	4.0991	2.5632	3.8087	2.5792	3.1294	1.7798	1.7890		4.3835	3.8341	3.9030
H13	2.2032	1.0993	2.7886	3.5390	2.0524	2.4914	2.5670	3.7951	3.1717	3.8659	3.8393	4.3835		1.8018	2.8781
H14	2.2022	1.1089	2.8127	2.8397	2.1428	3.0848	3.1483	3.8330	2.6328	3.2523	2.6248	3.8341	1.8018		2.3630
H15	2.8450	2.0521	4.2631	2.8565	0.9837	3.1728	4.7294	5.0217	4.4733	2.3638	3.0502	3.9030	2.8781	2.3630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.892	C1	C2	H13	110.844
C1	C2	H14	110.202	C1	C3	H7	111.042
C1	C3	H8	110.642	C1	C3	H9	110.626
C1	C4	H10	111.344	C1	C4	H11	110.521
C1	C4	H12	110.568	C2	C1	C3	109.591
C2	C1	C4	111.598	C2	C1	H6	106.743
C2	O5	H15	110.007	C3	C1	C4	111.098
C3	C1	H6	109.110	C4	C1	H6	108.570
O5	C2	H13	103.492	O5	C2	H14	109.832
H7	C3	H8	108.115	H7	C3	H9	108.274
H8	C3	H9	108.036	H10	C4	H11	108.767
H10	C4	H12	107.472	H11	C4	H12	108.053
H13	C2	H14	109.362

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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