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	hartrees
Energy at 0K	-231.345077
Energy at 298.15K	-231.356281
HF Energy	-230.855357
Nuclear repulsion energy	194.691364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3019	39.06
2	A	3171	3017	11.47
3	A	3169	3015	6.13
4	A	3165	3010	62.12
5	A	3158	3004	0.34
6	A	3115	2963	63.04
7	A	3108	2957	11.14
8	A	3090	2940	8.96
9	A	3086	2936	4.29
10	A	3061	2912	27.50
11	A	1621	1542	14.05
12	A	1609	1531	3.01
13	A	1604	1526	1.52
14	A	1599	1521	7.61
15	A	1589	1511	0.00
16	A	1585	1507	3.08
17	A	1537	1462	2.44
18	A	1487	1415	8.14
19	A	1473	1401	11.34
20	A	1428	1358	8.15
21	A	1415	1346	10.94
22	A	1252	1191	1.59
23	A	1229	1169	68.07
24	A	1208	1149	16.21
25	A	1186	1129	0.58
26	A	1162	1105	19.71
27	A	1038	987	41.79
28	A	995	947	1.83
29	A	952	905	0.32
30	A	889	846	5.57
31	A	762	725	4.69
32	A	543	516	2.79
33	A	392	373	10.62
34	A	374	356	1.73
35	A	303	289	1.05
36	A	269	255	1.61
37	A	263	250	0.09
38	A	197	187	2.45
39	A	72	69	4.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.737	-0.000	-0.432
H2	-1.590	-0.890	-1.056
H3	-2.760	-0.001	-0.049
H4	-1.591	0.891	-1.054
O5	-0.884	-0.001	0.765
C6	1.020	-1.279	-0.259
H7	2.113	-1.338	-0.257
H8	0.613	-2.157	0.252
H9	0.677	-1.281	-1.299
C10	1.019	1.280	-0.258
H11	2.112	1.340	-0.256
H12	0.677	1.281	-1.298
H13	0.611	2.158	0.253
C14	0.567	0.000	0.477
H15	1.002	0.000	1.482

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0967	1.0921	1.0967	1.4701	3.0444	4.0804	3.2629	2.8674	3.0438	4.0800	2.8670	3.2617	2.4774	3.3418
H2	1.0967		1.7813	1.7814	2.1457	2.7562	3.8148	2.8583	2.3134	3.4857	4.3952	3.1480	3.9803	2.7918	3.7350
H3	1.0921	1.7813		1.7813	2.0451	3.9956	5.0579	4.0146	3.8748	3.9955	5.0579	3.8751	4.0143	3.3687	4.0617
H4	1.0967	1.7814	1.7813		2.1457	3.4873	4.3965	3.9823	3.1501	2.7558	3.8147	2.3140	2.8564	2.7921	3.7348
O5	1.4701	2.1457	2.0451	2.1457		2.5113	3.4377	2.6748	2.8869	2.5114	3.4378	2.8872	2.6749	1.4796	2.0176
C6	3.0444	2.7562	3.9956	3.4873	2.5113		1.0953	1.0942	1.0949	2.5597	2.8384	2.7850	3.4989	1.5435	2.1604
H7	4.0804	3.8148	5.0579	4.3965	3.4377	1.0953		1.7837	1.7748	2.8383	2.6787	3.1640	3.8393	2.1726	2.4601
H8	3.2629	2.8583	4.0146	3.9823	2.6748	1.0942	1.7837		1.7828	3.4989	3.8393	3.7727	4.3151	2.1696	2.5136
H9	2.8674	2.3134	3.8748	3.1501	2.8869	1.0949	1.7748	1.7828		2.7851	3.1645	2.5619	3.7727	2.1919	3.0786
C10	3.0438	3.4857	3.9955	2.7558	2.5114	2.5597	2.8383	3.4989	2.7851		1.0953	1.0949	1.0942	1.5435	2.1604
H11	4.0800	4.3952	5.0579	3.8147	3.4378	2.8384	2.6787	3.8393	3.1645	1.0953		1.7748	1.7837	2.1726	2.4599
H12	2.8670	3.1480	3.8751	2.3140	2.8872	2.7850	3.1640	3.7727	2.5619	1.0949	1.7748		1.7828	2.1919	3.0786
H13	3.2617	3.9803	4.0143	2.8564	2.6749	3.4989	3.8393	4.3151	3.7727	1.0942	1.7837	1.7828		2.1696	2.5138
C14	2.4774	2.7918	3.3687	2.7921	1.4796	1.5435	2.1726	2.1696	2.1919	1.5435	2.1726	2.1919	2.1696		1.0952
H15	3.3418	3.7350	4.0617	3.7348	2.0176	2.1604	2.4601	2.5136	3.0786	2.1604	2.4599	3.0786	2.5138	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.258	H2	C1	H3	108.941
H2	C1	H4	108.612	H2	C1	O5	112.619
H3	C1	H4	108.942	H3	C1	O5	104.960
H4	C1	O5	112.617	O5	C14	C6	112.318
O5	C14	C10	112.329	O5	C14	H15	102.147
C6	C14	C10	112.026	C6	C14	H15	108.726
H7	C6	H8	109.114	H7	C6	H9	108.259
H7	C6	C14	109.671	H8	C6	H9	109.053
H8	C6	C14	109.496	H9	C6	C14	111.211
C10	C14	H15	108.724	H11	C10	H12	108.259
H11	C10	H13	109.112	H11	C10	C14	109.669
H12	C10	H13	109.054	H12	C10	C14	111.213
H13	C10	C14	109.497

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: MP2/3-21G*

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 (Propane, 2-methoxy-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)