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	hartrees
Energy at 0K	-232.228857
Energy at 298.15K	-232.240339
Nuclear repulsion energy	198.997277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	2951	48.23
2	A	3231	2942	70.65
3	A	3227	2937	23.21
4	A	3226	2937	100.29
5	A	3215	2927	5.56
6	A	3191	2905	77.24
7	A	3184	2899	2.96
8	A	3166	2883	23.46
9	A	3158	2875	13.58
10	A	3145	2863	43.85
11	A	1635	1488	7.48
12	A	1632	1485	3.77
13	A	1627	1481	3.37
14	A	1616	1471	5.12
15	A	1606	1462	0.29
16	A	1601	1458	0.43
17	A	1601	1458	2.25
18	A	1545	1407	21.86
19	A	1529	1392	17.83
20	A	1521	1384	1.18
21	A	1486	1353	3.02
22	A	1355	1234	102.83
23	A	1319	1200	98.12
24	A	1283	1168	5.03
25	A	1280	1166	7.81
26	A	1223	1113	17.74
27	A	1164	1060	44.56
28	A	1008	918	0.13
29	A	997	908	21.31
30	A	993	904	0.01
31	A	837	762	8.19
32	A	591	538	1.99
33	A	450	409	10.08
34	A	392	357	1.21
35	A	322	293	0.92
36	A	279	254	0.00
37	A	275	251	1.46
38	A	189	172	2.36
39	A	58	53	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.000	0.391
H2	1.603	-0.881	1.014
H3	2.724	-0.002	-0.010
H4	1.604	0.882	1.012
O5	0.853	-0.001	-0.697
C6	-1.009	-1.266	0.245
H7	-2.092	-1.308	0.232
H8	-0.629	-2.145	-0.261
H9	-0.693	-1.301	1.281
C10	-1.007	1.267	0.244
H11	-2.090	1.310	0.232
H12	-0.692	1.301	1.280
H13	-0.626	2.145	-0.262
C14	-0.534	0.000	-0.460
H15	-0.955	0.000	-1.458

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0854	1.0805	1.0854	1.3917	3.0122	4.0336	3.2474	2.8824	3.0116	4.0331	2.8819	3.2463	2.4103	3.2526
H2	1.0854		1.7548	1.7634	2.0650	2.7493	3.8001	2.8639	2.3485	3.4665	4.3645	3.1776	3.9691	2.7415	3.6645
H3	1.0805	1.7548		1.7548	1.9938	3.9495	4.9959	3.9876	3.8767	3.9495	4.9959	3.8769	3.9875	3.2895	3.9543
H4	1.0854	1.7634	1.7548		2.0650	3.4684	4.3662	3.9712	3.1802	2.7490	3.8000	2.3490	2.8621	2.7419	3.6644
O5	1.3917	2.0650	1.9938	2.0650		2.4397	3.3528	2.6424	2.8266	2.4397	3.3528	2.8267	2.6425	1.4069	1.9616
C6	3.0122	2.7493	3.9495	3.4684	2.4397		1.0838	1.0830	1.0837	2.5323	2.7935	2.7864	3.4694	1.5247	2.1223
H7	4.0336	3.8001	4.9959	4.3662	3.3528	1.0838		1.7561	1.7483	2.7934	2.6176	3.1412	3.7833	2.1485	2.4205
H8	3.2474	2.8639	3.9876	3.9712	2.6424	1.0830	1.7561		1.7588	3.4694	3.7833	3.7759	4.2901	2.1563	2.4779
H9	2.8824	2.3485	3.8767	3.1802	2.8266	1.0837	1.7483	1.7588		2.7865	3.1415	2.6023	3.7759	2.1791	3.0432
C10	3.0116	3.4665	3.9495	2.7490	2.4397	2.5323	2.7934	3.4694	2.7865		1.0838	1.0837	1.0830	1.5247	2.1223
H11	4.0331	4.3645	4.9959	3.8000	3.3528	2.7935	2.6176	3.7833	3.1415	1.0838		1.7483	1.7561	2.1485	2.4203
H12	2.8819	3.1776	3.8769	2.3490	2.8267	2.7864	3.1412	3.7759	2.6023	1.0837	1.7483		1.7588	2.1791	3.0432
H13	3.2463	3.9691	3.9875	2.8621	2.6425	3.4694	3.7833	4.2901	3.7759	1.0830	1.7561	1.7588		2.1563	2.4780
C14	2.4103	2.7415	3.2895	2.7419	1.4069	1.5247	2.1485	2.1563	2.1791	1.5247	2.1485	2.1791	2.1563		1.0827
H15	3.2526	3.6645	3.9543	3.6644	1.9616	2.1223	2.4205	2.4779	3.0432	2.1223	2.4203	3.0432	2.4780	1.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	118.909	H2	C1	H3	108.236
H2	C1	H4	108.650	H2	C1	O5	112.360
H3	C1	H4	108.236	H3	C1	O5	106.833
H4	C1	O5	112.358	O5	C14	C6	112.588
O5	C14	C10	112.594	O5	C14	H15	103.205
C6	C14	C10	112.292	C6	C14	H15	107.760
H7	C6	H8	108.281	H7	C6	H9	107.524
H7	C6	C14	109.749	H8	C6	H9	108.531
H8	C6	C14	110.416	H9	C6	C14	112.219
C10	C14	H15	107.760	H11	C10	H12	107.525
H11	C10	H13	108.280	H11	C10	C14	109.746
H12	C10	H13	108.531	H12	C10	C14	112.220
H13	C10	C14	110.418

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.895
2	H	0.346
3	H	0.346
4	H	0.346
5	O	-0.707
6	C	-1.044
7	H	0.266
8	H	0.298
9	H	0.293
10	C	-1.043
11	H	0.266
12	H	0.293
13	H	0.298
14	C	0.481
15	H	0.458

	x	y	z	Total
	-0.634	0.001	1.194	1.352
CHELPG
AIM
ESP

	x	y	z
x	8.391	0.000	0.160
y	0.000	7.809	0.000
z	0.160	0.000	7.116

<r²>	133.493
(<r²>)^1/2	11.554

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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