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	hartrees
Energy at 0K	-233.577562
Energy at 298.15K	-233.588665
Nuclear repulsion energy	198.680045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3009	47.34
2	A	3136	3006	18.68
3	A	3134	3005	17.85
4	A	3128	2998	94.69
5	A	3120	2991	0.23
6	A	3070	2943	14.20
7	A	3059	2932	94.04
8	A	3055	2928	13.86
9	A	3046	2920	0.16
10	A	3003	2879	50.52
11	A	1529	1466	7.24
12	A	1528	1464	11.48
13	A	1520	1457	2.04
14	A	1510	1447	9.44
15	A	1496	1434	2.21
16	A	1493	1431	1.56
17	A	1477	1416	0.51
18	A	1423	1364	23.34
19	A	1403	1345	0.32
20	A	1403	1345	26.75
21	A	1362	1306	3.08
22	A	1237	1186	34.93
23	A	1210	1160	122.28
24	A	1182	1133	7.03
25	A	1182	1133	2.03
26	A	1149	1102	17.05
27	A	1083	1038	31.32
28	A	938	899	0.04
29	A	929	890	16.36
30	A	917	879	0.30
31	A	799	766	9.01
32	A	547	525	1.87
33	A	417	400	9.27
34	A	359	344	1.21
35	A	324	310	0.63
36	A	287	275	1.93
37	A	251	241	0.14
38	A	173	166	1.59
39	A	23	22	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.692	-0.000	0.408
H2	1.551	-0.890	1.033
H3	2.717	-0.002	0.038
H4	1.552	0.891	1.031
O5	0.862	-0.001	-0.723
C6	-0.997	-1.262	0.247
H7	-2.087	-1.331	0.233
H8	-0.594	-2.147	-0.247
H9	-0.685	-1.279	1.293
C10	-0.996	1.263	0.246
H11	-2.085	1.334	0.232
H12	-0.684	1.280	1.293
H13	-0.591	2.148	-0.248
C14	-0.537	0.000	-0.467
H15	-0.965	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0962	1.0889	1.0962	1.4033	2.9754	4.0104	3.2042	2.8407	2.9746	4.0099	2.8402	3.2026	2.3949	3.2557
H2	1.0962		1.7712	1.7806	2.0853	2.6926	3.7505	2.7967	2.2839	3.4259	4.3361	3.1248	3.9308	2.7203	3.6607
H3	1.0889	1.7712		1.7712	2.0050	3.9275	4.9877	3.9554	3.8438	3.9274	4.9876	3.8441	3.9549	3.2925	3.9796
H4	1.0962	1.7806	1.7712		2.0853	3.4282	4.3380	3.9335	3.1279	2.6921	3.7504	2.2847	2.7942	2.7208	3.6605
O5	1.4033	2.0853	2.0050	2.0853		2.4469	3.3729	2.6367	2.8444	2.4470	3.3729	2.8447	2.6367	1.4218	1.9746
C6	2.9754	2.6926	3.9275	3.4282	2.4469		1.0916	1.0911	1.0924	2.5251	2.8143	2.7665	3.4692	1.5214	2.1336
H7	4.0104	3.7505	4.9877	4.3380	3.3729	1.0916		1.7678	1.7586	2.8141	2.6645	3.1478	3.8169	2.1596	2.4374
H8	3.2042	2.7967	3.9554	3.9335	2.6367	1.0911	1.7678		1.7708	3.4692	3.8169	3.7583	4.2948	2.1593	2.5003
H9	2.8407	2.2839	3.8438	3.1279	2.8444	1.0924	1.7586	1.7708		2.7667	3.1484	2.5587	3.7583	2.1811	3.0607
C10	2.9746	3.4259	3.9274	2.6921	2.4470	2.5251	2.8141	3.4692	2.7667		1.0916	1.0924	1.0911	1.5214	2.1336
H11	4.0099	4.3361	4.9876	3.7504	3.3729	2.8143	2.6645	3.8169	3.1484	1.0916		1.7586	1.7678	2.1596	2.4372
H12	2.8402	3.1248	3.8441	2.2847	2.8447	2.7665	3.1478	3.7583	2.5587	1.0924	1.7586		1.7708	2.1811	3.0606
H13	3.2026	3.9308	3.9549	2.7942	2.6367	3.4692	3.8169	4.2948	3.7583	1.0911	1.7678	1.7708		2.1593	2.5005
C14	2.3949	2.7203	3.2925	2.7208	1.4218	1.5214	2.1596	2.1593	2.1811	1.5214	2.1596	2.1811	2.1593		1.0932
H15	3.2557	3.6607	3.9796	3.6605	1.9746	2.1336	2.4374	2.5003	3.0607	2.1336	2.4372	3.0606	2.5005	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.927	H2	C1	H3	108.304
H2	C1	H4	108.609	H2	C1	O5	112.503
H3	C1	H4	108.305	H3	C1	O5	106.447
H4	C1	O5	112.500	O5	C14	C6	112.434
O5	C14	C10	112.440	O5	C14	H15	102.682
C6	C14	C10	112.163	C6	C14	H15	108.261
H7	C6	H8	108.177	H7	C6	H9	107.264
H7	C6	C14	110.396	H8	C6	H9	108.388
H8	C6	C14	110.404	H9	C6	C14	112.074
C10	C14	H15	108.261	H11	C10	H12	107.265
H11	C10	H13	108.176	H11	C10	C14	110.394
H12	C10	H13	108.388	H12	C10	C14	112.075
H13	C10	C14	110.406

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

using model chemistry: B1B95/6-311G*

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	-0.463
2	H	0.201
3	H	0.222
4	H	0.201
5	O	-0.327
6	C	-0.662
7	H	0.221
8	H	0.234
9	H	0.213
10	C	-0.663
11	H	0.221
12	H	0.213
13	H	0.234
14	C	-0.054
15	H	0.211

	x	y	z	Total
	-0.597	0.002	1.132	1.280
CHELPG
AIM
ESP

<r²>	132.770
(<r²>)^1/2	11.523

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

using model chemistry: B1B95/6-311G*

States and conformations

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