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	hartrees
Energy at 0K	-233.585392
Energy at 298.15K
HF Energy	-233.585392
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3004	36.06
2	A	3165	3002	16.57
3	A	3162	3000	22.09
4	A	3150	2988	79.72
5	A	3143	2981	0.78
6	A	3094	2935	18.74
7	A	3083	2924	81.75
8	A	3074	2916	14.39
9	A	3068	2910	1.65
10	A	3026	2870	47.40
11	A	1548	1468	6.72
12	A	1540	1461	10.34
13	A	1536	1457	2.47
14	A	1528	1450	5.10
15	A	1519	1441	0.08
16	A	1514	1436	2.06
17	A	1500	1423	0.63
18	A	1450	1375	24.14
19	A	1432	1358	22.07
20	A	1427	1353	0.18
21	A	1380	1309	5.19
22	A	1261	1196	110.95
23	A	1237	1173	61.38
24	A	1199	1137	4.79
25	A	1189	1128	2.47
26	A	1158	1098	16.51
27	A	1104	1047	25.78
28	A	950	901	0.08
29	A	945	896	14.71
30	A	935	887	0.32
31	A	806	764	6.73
32	A	560	531	2.25
33	A	427	405	9.50
34	A	375	356	1.18
35	A	319	302	0.74
36	A	259	246	1.84
37	A	248	236	0.06
38	A	158	150	2.54
39	A	80i	76i	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.000	0.406
H2	1.583	-0.892	1.033
H3	2.736	-0.002	0.015
H4	1.585	0.893	1.031
O5	0.866	-0.001	-0.717
C6	-1.011	-1.271	0.245
H7	-2.104	-1.330	0.218
H8	-0.604	-2.156	-0.252
H9	-0.708	-1.291	1.297
C10	-1.010	1.271	0.244
H11	-2.103	1.332	0.218
H12	-0.707	1.292	1.297
H13	-0.602	2.157	-0.253
C14	-0.537	0.000	-0.461
H15	-0.957	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0985	1.0923	1.0985	1.4085	3.0127	4.0495	3.2348	2.8873	3.0121	4.0490	2.8867	3.2336	2.4140	3.2671
H2	1.0985		1.7773	1.7856	2.0913	2.7377	3.8017	2.8345	2.3405	3.4679	4.3818	3.1755	3.9650	2.7430	3.6781
H3	1.0923	1.7773		1.7773	2.0080	3.9628	5.0234	3.9836	3.8945	3.9628	5.0234	3.8947	3.9835	3.3074	3.9815
H4	1.0985	1.7856	1.7773		2.0913	3.4699	4.3835	3.9672	3.1781	2.7374	3.8017	2.3411	2.8326	2.7435	3.6780
O5	1.4085	2.0913	2.0080	2.0913		2.4624	3.3865	2.6504	2.8641	2.4625	3.3865	2.8643	2.6505	1.4266	1.9737
C6	3.0127	2.7377	3.9628	3.4699	2.4624		1.0951	1.0942	1.0953	2.5420	2.8228	2.7868	3.4872	1.5289	2.1371
H7	4.0495	3.8017	5.0234	4.3835	3.3865	1.0951		1.7761	1.7649	2.8227	2.6628	3.1611	3.8261	2.1652	2.4384
H8	3.2348	2.8345	3.9836	3.9672	2.6504	1.0942	1.7761		1.7775	3.4872	3.8261	3.7817	4.3129	2.1675	2.5029
H9	2.8873	2.3405	3.8945	3.1781	2.8641	1.0953	1.7649	1.7775		2.7869	3.1615	2.5833	3.7817	2.1882	3.0662
C10	3.0121	3.4679	3.9628	2.7374	2.4625	2.5420	2.8227	3.4872	2.7869		1.0951	1.0953	1.0942	1.5289	2.1371
H11	4.0490	4.3818	5.0234	3.8017	3.3865	2.8228	2.6628	3.8261	3.1615	1.0951		1.7649	1.7760	2.1652	2.4383
H12	2.8867	3.1755	3.8947	2.3411	2.8643	2.7868	3.1611	3.7817	2.5833	1.0953	1.7649		1.7775	2.1882	3.0662
H13	3.2336	3.9650	3.9835	2.8326	2.6505	3.4872	3.8261	4.3129	3.7817	1.0942	1.7760	1.7775		2.1675	2.5030
C14	2.4140	2.7430	3.3074	2.7435	1.4266	1.5289	2.1652	2.1675	2.1882	1.5289	2.1652	2.1882	2.1675		1.0953
H15	3.2671	3.6781	3.9815	3.6780	1.9737	2.1371	2.4384	2.5029	3.0662	2.1371	2.4383	3.0662	2.5030	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.741	H2	C1	H3	108.431
H2	C1	H4	108.727	H2	C1	O5	112.477
H3	C1	H4	108.431	H3	C1	O5	106.132
H4	C1	O5	112.473	O5	C14	C6	112.801
O5	C14	C10	112.807	O5	C14	H15	102.197
C6	C14	C10	112.465	C6	C14	H15	107.909
H7	C6	H8	108.438	H7	C6	H9	107.364
H7	C6	C14	110.108	H8	C6	H9	108.546
H8	C6	C14	110.343	H9	C6	C14	111.930
C10	C14	H15	107.910	H11	C10	H12	107.363
H11	C10	H13	108.437	H11	C10	C14	110.107
H12	C10	H13	108.546	H12	C10	C14	111.929
H13	C10	C14	110.345

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

using model chemistry: wB97X-D/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	-0.245
2	H	0.144
3	H	0.178
4	H	0.144
5	O	-0.478
6	C	-0.519
7	H	0.165
8	H	0.178
9	H	0.159
10	C	-0.519
11	H	0.165
12	H	0.159
13	H	0.178
14	C	0.131
15	H	0.160

	x	y	z	Total
	-0.587	0.003	1.165	1.305
CHELPG
AIM
ESP

	x	y	z
x	7.601	0.000	0.230
y	0.000	6.822	-0.000
z	0.230	-0.000	6.295

<r²>	133.218
(<r²>)^1/2	11.542

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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