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	hartrees
Energy at 0K	-233.589656
Energy at 298.15K	-233.600775
Nuclear repulsion energy	198.611994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3011	42.71
2	A	3134	3009	15.50
3	A	3133	3008	13.59
4	A	3127	3002	81.42
5	A	3120	2995	0.34
6	A	3066	2943	14.85
7	A	3054	2932	82.92
8	A	3051	2929	11.67
9	A	3044	2922	0.76
10	A	2998	2879	49.23
11	A	1512	1451	4.24
12	A	1508	1448	12.72
13	A	1500	1441	1.77
14	A	1491	1431	8.35
15	A	1477	1418	0.13
16	A	1475	1416	3.11
17	A	1461	1403	0.57
18	A	1411	1355	21.93
19	A	1391	1336	1.13
20	A	1390	1334	26.73
21	A	1354	1300	2.16
22	A	1227	1178	39.42
23	A	1204	1156	117.01
24	A	1173	1126	6.40
25	A	1170	1124	1.82
26	A	1146	1100	17.03
27	A	1077	1034	28.74
28	A	933	896	0.04
29	A	925	888	15.91
30	A	913	876	0.27
31	A	796	765	8.90
32	A	546	524	1.86
33	A	417	400	9.32
34	A	356	342	1.28
35	A	322	309	0.60
36	A	284	272	1.99
37	A	249	239	0.13
38	A	171	164	1.58
39	A	36	35	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.694	-0.000	0.407
H2	1.554	-0.890	1.033
H3	2.718	-0.002	0.036
H4	1.556	0.891	1.031
O5	0.861	-0.001	-0.724
C6	-0.998	-1.263	0.247
H7	-2.087	-1.325	0.240
H8	-0.599	-2.147	-0.253
H9	-0.676	-1.281	1.291
C10	-0.996	1.264	0.247
H11	-2.086	1.328	0.239
H12	-0.675	1.281	1.291
H13	-0.597	2.147	-0.254
C14	-0.538	0.000	-0.467
H15	-0.967	0.000	-1.472

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0964	1.0891	1.0964	1.4048	2.9777	4.0104	3.2102	2.8355	2.9770	4.0099	2.8350	3.2088	2.3975	3.2580
H2	1.0964		1.7712	1.7806	2.0870	2.6958	3.7519	2.8058	2.2789	3.4292	4.3352	3.1223	3.9374	2.7236	3.6635
H3	1.0891	1.7712		1.7712	2.0068	3.9297	4.9885	3.9613	3.8383	3.9297	4.9885	3.8386	3.9610	3.2951	3.9821
H4	1.0964	1.7806	1.7712		2.0870	3.4312	4.3368	3.9398	3.1249	2.6954	3.7519	2.2796	2.8037	2.7240	3.6634
O5	1.4048	2.0870	2.0068	2.0870		2.4474	3.3724	2.6379	2.8389	2.4474	3.3724	2.8391	2.6379	1.4225	1.9753
C6	2.9777	2.6958	3.9297	3.4312	2.4474		1.0914	1.0908	1.0922	2.5274	2.8102	2.7690	3.4702	1.5220	2.1334
H7	4.0104	3.7519	4.9885	4.3368	3.3724	1.0914		1.7696	1.7601	2.8100	2.6530	3.1453	3.8110	2.1575	2.4371
H8	3.2102	2.8058	3.9613	3.9398	2.6379	1.0908	1.7696		1.7725	3.4702	3.8110	3.7606	4.2940	2.1583	2.4957
H9	2.8355	2.2789	3.8383	3.1249	2.8389	1.0922	1.7601	1.7725		2.7692	3.1459	2.5619	3.7606	2.1791	3.0589
C10	2.9770	3.4292	3.9297	2.6954	2.4474	2.5274	2.8100	3.4702	2.7692		1.0914	1.0922	1.0908	1.5220	2.1334
H11	4.0099	4.3352	4.9885	3.7519	3.3724	2.8102	2.6530	3.8110	3.1459	1.0914		1.7601	1.7696	2.1575	2.4369
H12	2.8350	3.1223	3.8386	2.2796	2.8391	2.7690	3.1453	3.7606	2.5619	1.0922	1.7601		1.7725	2.1792	3.0589
H13	3.2088	3.9374	3.9610	2.8037	2.6379	3.4702	3.8110	4.2940	3.7606	1.0908	1.7696	1.7725		2.1584	2.4959
C14	2.3975	2.7236	3.2951	2.7240	1.4225	1.5220	2.1575	2.1583	2.1791	1.5220	2.1575	2.1792	2.1584		1.0926
H15	3.2580	3.6635	3.9821	3.6634	1.9753	2.1334	2.4371	2.4957	3.0589	2.1334	2.4369	3.0589	2.4959	1.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.984	H2	C1	H3	108.277
H2	C1	H4	108.590	H2	C1	O5	112.524
H3	C1	H4	108.278	H3	C1	O5	106.472
H4	C1	O5	112.522	O5	C14	C6	112.394
O5	C14	C10	112.399	O5	C14	H15	102.717
C6	C14	C10	112.253	C6	C14	H15	108.236
H7	C6	H8	108.368	H7	C6	H9	107.415
H7	C6	C14	110.199	H8	C6	H9	108.565
H8	C6	C14	110.300	H9	C6	C14	111.882
C10	C14	H15	108.236	H11	C10	H12	107.415
H11	C10	H13	108.366	H11	C10	C14	110.197
H12	C10	H13	108.565	H12	C10	C14	111.883
H13	C10	C14	110.301

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	-0.155
2	H	0.103
3	H	0.127
4	H	0.103
5	O	-0.348
6	C	-0.340
7	H	0.123
8	H	0.138
9	H	0.117
10	C	-0.340
11	H	0.124
12	H	0.117
13	H	0.138
14	C	-0.037
15	H	0.130

	x	y	z	Total
	-0.603	0.002	1.136	1.286
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-)