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	hartrees
Energy at 0K	-232.412811
Energy at 298.15K	-232.423861
Nuclear repulsion energy	199.343943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3030	16.60
2	A	3087	3029	7.95
3	A	3073	3016	25.34
4	A	3071	3013	33.25
5	A	3067	3010	1.56
6	A	2993	2937	19.29
7	A	2989	2933	21.97
8	A	2984	2928	7.78
9	A	2968	2912	45.87
10	A	2920	2865	51.59
11	A	1477	1450	14.14
12	A	1470	1442	6.06
13	A	1460	1433	3.26
14	A	1455	1428	10.54
15	A	1438	1411	0.15
16	A	1433	1406	2.66
17	A	1423	1397	1.85
18	A	1370	1345	30.05
19	A	1355	1330	39.78
20	A	1351	1325	2.60
21	A	1312	1288	0.59
22	A	1220	1197	144.94
23	A	1190	1167	22.37
24	A	1152	1131	6.44
25	A	1150	1129	0.34
26	A	1137	1116	11.61
27	A	1081	1061	11.69
28	A	926	909	9.20
29	A	912	895	0.13
30	A	888	871	1.57
31	A	808	793	6.94
32	A	534	524	2.73
33	A	412	404	9.01
34	A	359	352	1.66
35	A	321	315	0.26
36	A	276	270	1.72
37	A	246	241	0.19
38	A	182	179	1.24
39	A	49	48	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.666	-0.000	0.407
H2	1.517	-0.898	1.046
H3	2.710	-0.002	0.054
H4	1.518	0.899	1.043
O5	0.858	-0.001	-0.728
C6	-0.984	-1.253	0.246
H7	-2.086	-1.308	0.270
H8	-0.601	-2.152	-0.265
H9	-0.633	-1.271	1.294
C10	-0.983	1.254	0.246
H11	-2.084	1.310	0.269
H12	-0.632	1.271	1.294
H13	-0.598	2.152	-0.265
C14	-0.532	0.000	-0.471
H15	-0.975	0.000	-1.486

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1115	1.1021	1.1115	1.3940	2.9356	3.9753	3.1970	2.7720	2.9348	3.9748	2.7717	3.1955	2.3672	3.2498
H2	1.1115		1.7916	1.7973	2.0942	2.6492	3.7075	2.7882	2.1956	3.3936	4.2948	3.0633	3.9364	2.7028	3.6641
H3	1.1021	1.7916		1.7916	2.0109	3.9049	4.9750	3.9608	3.7843	3.9048	4.9750	3.7847	3.9603	3.2844	3.9942
H4	1.1115	1.7973	1.7916		2.0942	3.3955	4.2963	3.9388	3.0659	2.6488	3.7075	2.1964	2.7859	2.7032	3.6640
O5	1.3940	2.0942	2.0109	2.0942		2.4309	3.3717	2.6401	2.8149	2.4310	3.3717	2.8152	2.6400	1.4134	1.9834
C6	2.9356	2.6492	3.9049	3.3955	2.4309		1.1032	1.1031	1.1052	2.5069	2.7895	2.7558	3.4653	1.5130	2.1381
H7	3.9753	3.7075	4.9750	4.2963	3.3717	1.1032		1.7900	1.7777	2.7893	2.6183	3.1328	3.8046	2.1619	2.4553
H8	3.1970	2.7882	3.9608	3.9388	2.6401	1.1031	1.7900		1.7911	3.4653	3.8046	3.7619	4.3047	2.1632	2.5028
H9	2.7720	2.1956	3.7843	3.0659	2.8149	1.1052	1.7777	1.7911		2.7560	3.1336	2.5424	3.7619	2.1775	3.0759
C10	2.9348	3.3936	3.9048	2.6488	2.4310	2.5069	2.7893	3.4653	2.7560		1.1032	1.1052	1.1031	1.5130	2.1380
H11	3.9748	4.2948	4.9750	3.7075	3.3717	2.7895	2.6183	3.8046	3.1336	1.1032		1.7777	1.7900	2.1619	2.4550
H12	2.7717	3.0633	3.7847	2.1964	2.8152	2.7558	3.1328	3.7619	2.5424	1.1052	1.7777		1.7911	2.1775	3.0759
H13	3.1955	3.9364	3.9603	2.7859	2.6400	3.4653	3.8046	4.3047	3.7619	1.1031	1.7900	1.7911		2.1633	2.5030
C14	2.3672	2.7028	3.2844	2.7032	1.4134	1.5130	2.1619	2.1632	2.1775	1.5130	2.1619	2.1775	2.1633		1.1073
H15	3.2498	3.6641	3.9942	3.6640	1.9834	2.1381	2.4553	2.5028	3.0759	2.1380	2.4550	3.0759	2.5030	1.1073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.962	H2	C1	H3	108.063
H2	C1	H4	107.899	H2	C1	O5	112.928
H3	C1	H4	108.064	H3	C1	O5	106.757
H4	C1	O5	112.926	O5	C14	C6	112.294
O5	C14	C10	112.300	O5	C14	H15	103.114
C6	C14	C10	111.880	C6	C14	H15	108.370
H7	C6	H8	108.448	H7	C6	H9	107.214
H7	C6	C14	110.473	H8	C6	H9	108.402
H8	C6	C14	110.585	H9	C6	C14	111.595
C10	C14	H15	108.369	H11	C10	H12	107.215
H11	C10	H13	108.446	H11	C10	C14	110.471
H12	C10	H13	108.402	H12	C10	C14	111.597
H13	C10	C14	110.586

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.324
2	H	0.153
3	H	0.187
4	H	0.153
5	O	-0.377
6	C	-0.550
7	H	0.175
8	H	0.187
9	H	0.170
10	C	-0.550
11	H	0.175
12	H	0.170
13	H	0.187
14	C	0.082
15	H	0.163

	x	y	z	Total
	-0.610	0.001	1.060	1.223
CHELPG
AIM
ESP

	x	y	z
x	7.981	0.000	0.278
y	0.000	7.109	-0.000
z	0.278	-0.000	6.494

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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