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	hartrees
Energy at 0K	-233.392449
Energy at 298.15K	-233.403386
Nuclear repulsion energy	196.645484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3020	60.78
2	A	3050	3019	1.50
3	A	3050	3018	18.75
4	A	3043	3011	87.75
5	A	3034	3003	0.22
6	A	2978	2947	19.70
7	A	2973	2942	9.44
8	A	2970	2939	63.60
9	A	2958	2927	32.86
10	A	2913	2883	59.46
11	A	1482	1467	16.92
12	A	1477	1462	3.13
13	A	1466	1451	1.76
14	A	1465	1450	9.49
15	A	1450	1435	0.01
16	A	1447	1432	4.08
17	A	1431	1416	0.25
18	A	1373	1359	21.60
19	A	1360	1346	0.05
20	A	1353	1339	25.40
21	A	1319	1305	4.40
22	A	1193	1181	4.08
23	A	1149	1137	104.43
24	A	1145	1133	30.02
25	A	1141	1129	0.99
26	A	1111	1099	17.45
27	A	1032	1021	42.70
28	A	907	897	0.18
29	A	890	881	0.20
30	A	886	877	15.46
31	A	764	756	9.63
32	A	534	528	1.96
33	A	404	400	8.99
34	A	355	351	0.95
35	A	299	296	0.66
36	A	247	244	1.66
37	A	236	234	0.06
38	A	175	173	1.44
39	A	47	47	3.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-0.000	0.412
H2	1.580	-0.898	1.045
H3	2.745	-0.001	0.028
H4	1.582	0.899	1.043
O5	0.873	-0.001	-0.729
C6	-1.011	-1.273	0.247
H7	-2.111	-1.337	0.235
H8	-0.612	-2.165	-0.259
H9	-0.695	-1.303	1.302
C10	-1.010	1.274	0.247
H11	-2.109	1.339	0.234
H12	-0.694	1.303	1.302
H13	-0.609	2.165	-0.260
C14	-0.543	0.000	-0.465
H15	-0.968	0.000	-1.483

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1067	1.0987	1.1067	1.4188	3.0138	4.0568	3.2486	2.8805	3.0132	4.0564	2.8801	3.2474	2.4224	3.2849
H2	1.1067		1.7871	1.7968	2.1105	2.7374	3.8042	2.8483	2.3250	3.4734	4.3904	3.1753	3.9850	2.7554	3.7000
H3	1.0987	1.7871		1.7871	2.0198	3.9717	5.0402	4.0040	3.8919	3.9717	5.0402	3.8921	4.0037	3.3244	4.0085
H4	1.1067	1.7968	1.7871		2.1105	3.4751	4.3917	3.9870	3.1775	2.7371	3.8042	2.3256	2.8464	2.7558	3.6998
O5	1.4188	2.1105	2.0198	2.1105		2.4744	3.4084	2.6663	2.8773	2.4745	3.4084	2.8776	2.6663	1.4401	1.9887
C6	3.0138	2.7374	3.9717	3.4751	2.4744		1.1014	1.1005	1.1017	2.5477	2.8342	2.8023	3.4991	1.5322	2.1488
H7	4.0568	3.8042	5.0402	4.3917	3.4084	1.1014		1.7822	1.7733	2.8340	2.6766	3.1809	3.8428	2.1763	2.4591
H8	3.2486	2.8483	4.0040	3.9870	2.6663	1.1005	1.7822		1.7857	3.4991	3.8428	3.8045	4.3304	2.1759	2.5124
H9	2.8805	2.3250	3.8919	3.1775	2.8773	1.1017	1.7733	1.7857		2.8025	3.1815	2.6061	3.8045	2.2002	3.0868
C10	3.0132	3.4734	3.9717	2.7371	2.4745	2.5477	2.8340	3.4991	2.8025		1.1014	1.1017	1.1005	1.5322	2.1488
H11	4.0564	4.3904	5.0402	3.8042	3.4084	2.8342	2.6766	3.8428	3.1815	1.1014		1.7733	1.7822	2.1762	2.4589
H12	2.8801	3.1753	3.8921	2.3256	2.8776	2.8023	3.1809	3.8045	2.6061	1.1017	1.7733		1.7857	2.2002	3.0868
H13	3.2474	3.9850	4.0037	2.8464	2.6663	3.4991	3.8428	4.3304	3.8045	1.1005	1.7822	1.7857		2.1760	2.5125
C14	2.4224	2.7554	3.3244	2.7558	1.4401	1.5322	2.1763	2.1759	2.2002	1.5322	2.1762	2.2002	2.1760		1.1036
H15	3.2849	3.7000	4.0085	3.6998	1.9887	2.1488	2.4591	2.5124	3.0868	2.1488	2.4589	3.0868	2.5125	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.837	H2	C1	H3	108.257
H2	C1	H4	108.545	H2	C1	O5	112.790
H3	C1	H4	108.258	H3	C1	O5	106.000
H4	C1	O5	112.788	O5	C14	C6	112.674
O5	C14	C10	112.680	O5	C14	H15	102.044
C6	C14	C10	112.480	C6	C14	H15	108.118
H7	C6	H8	108.078	H7	C6	H9	107.200
H7	C6	C14	110.382	H8	C6	H9	108.355
H8	C6	C14	110.406	H9	C6	C14	112.270
C10	C14	H15	108.118	H11	C10	H12	107.200
H11	C10	H13	108.077	H11	C10	C14	110.380
H12	C10	H13	108.356	H12	C10	C14	112.271
H13	C10	C14	110.407

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

using model chemistry: PBEPBE/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	-0.467
2	H	0.196
3	H	0.218
4	H	0.196
5	O	-0.295
6	C	-0.651
7	H	0.216
8	H	0.227
9	H	0.211
10	C	-0.651
11	H	0.216
12	H	0.211
13	H	0.227
14	C	-0.057
15	H	0.204

	x	y	z	Total
	-0.577	0.001	1.072	1.218
CHELPG
AIM
ESP

	x	y	z
x	8.563	0.000	0.262
y	0.000	7.803	-0.000
z	0.262	-0.000	6.993

<r²>	135.495
(<r²>)^1/2	11.640

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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