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	hartrees
Energy at 0K	-44.599029
Energy at 298.15K	-44.610043
Nuclear repulsion energy	113.796406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3006	58.91
2	A	3095	3000	34.24
3	A	3093	2998	26.39
4	A	3087	2993	123.05
5	A	3077	2983	0.68
6	A	3035	2942	23.24
7	A	3034	2941	89.88
8	A	3021	2928	20.15
9	A	3012	2920	8.16
10	A	2980	2889	57.51
11	A	1522	1476	10.51
12	A	1518	1471	5.86
13	A	1511	1464	1.52
14	A	1506	1460	5.39
15	A	1495	1449	0.17
16	A	1491	1445	1.87
17	A	1477	1432	0.95
18	A	1421	1378	19.43
19	A	1404	1361	17.21
20	A	1397	1354	2.56
21	A	1356	1315	6.50
22	A	1222	1185	14.49
23	A	1183	1147	123.97
24	A	1171	1136	15.77
25	A	1168	1133	2.00
26	A	1125	1091	19.02
27	A	1053	1020	51.82
28	A	925	897	0.26
29	A	910	882	0.01
30	A	902	874	19.30
31	A	767	744	9.06
32	A	540	523	1.92
33	A	407	394	9.71
34	A	358	347	0.93
35	A	299	290	0.79
36	A	247	240	1.82
37	A	242	235	0.04
38	A	174	168	1.47
39	A	54	53	3.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.738	-0.000	0.377
H2	1.609	-0.894	1.008
H3	2.759	-0.002	-0.020
H4	1.611	0.896	1.005
O5	0.870	-0.001	-0.755
C6	-1.015	-1.282	0.241
H7	-2.112	-1.334	0.242
H8	-0.630	-2.172	-0.272
H9	-0.685	-1.315	1.288
C10	-1.013	1.283	0.241
H11	-2.110	1.338	0.240
H12	-0.684	1.315	1.288
H13	-0.626	2.172	-0.272
C14	-0.550	0.000	-0.481
H15	-0.987	0.000	-1.489

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1015	1.0955	1.1015	1.4271	3.0402	4.0771	3.2783	2.9030	3.0393	4.0766	2.9029	3.2756	2.4434	3.3027
H2	1.1015		1.7820	1.7898	2.1100	2.7614	3.8245	2.8785	2.3487	3.4938	4.4049	3.1966	4.0044	2.7705	3.7111
H3	1.0955	1.7820		1.7820	2.0273	3.9941	5.0570	4.0324	3.9107	3.9938	5.0569	3.9115	4.0308	3.3406	4.0235
H4	1.1015	1.7898	1.7820		2.1100	3.4960	4.4061	4.0079	3.1992	2.7605	3.8242	2.3498	2.8746	2.7707	3.7107
O5	1.4271	2.1100	2.0273	2.1100		2.4873	3.4152	2.6823	2.8836	2.4874	3.4152	2.8844	2.6819	1.4455	1.9962
C6	3.0402	2.7614	3.9941	3.4960	2.4873		1.0981	1.0970	1.0979	2.5654	2.8395	2.8198	3.5138	1.5435	2.1537
H7	4.0771	3.8245	5.0570	4.4061	3.4152	1.0981		1.7784	1.7694	2.8388	2.6720	3.1862	3.8430	2.1784	2.4586
H8	3.2783	2.8785	4.0324	4.0079	2.6823	1.0970	1.7784		1.7807	3.5139	3.8432	3.8205	4.3439	2.1833	2.5148
H9	2.9030	2.3487	3.9107	3.1992	2.8836	1.0979	1.7694	1.7807		2.8204	3.1884	2.6302	3.8206	2.2080	3.0871
C10	3.0393	3.4938	3.9938	2.7605	2.4874	2.5654	2.8388	3.5139	2.8204		1.0981	1.0979	1.0970	1.5435	2.1538
H11	4.0766	4.4049	5.0569	3.8242	3.4152	2.8395	2.6720	3.8432	3.1884	1.0981		1.7694	1.7783	2.1784	2.4581
H12	2.9029	3.1966	3.9115	2.3498	2.8844	2.8198	3.1862	3.8205	2.6302	1.0979	1.7694		1.7808	2.2080	3.0871
H13	3.2756	4.0044	4.0308	2.8746	2.6819	3.5138	3.8430	4.3439	3.8206	1.0970	1.7783	1.7808		2.1833	2.5154
C14	2.4434	2.7705	3.3406	2.7707	1.4455	1.5435	2.1784	2.1833	2.2080	1.5435	2.1784	2.2080	2.1833		1.0988
H15	3.3027	3.7111	4.0235	3.7107	1.9962	2.1537	2.4586	2.5148	3.0871	2.1538	2.4581	3.0871	2.5154	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.552	H2	C1	H3	108.407
H2	C1	H4	108.668	H2	C1	O5	112.485
H3	C1	H4	108.409	H3	C1	O5	106.222
H4	C1	O5	112.481	O5	C14	C6	112.600
O5	C14	C10	112.607	O5	C14	H15	102.512
C6	C14	C10	112.411	C6	C14	H15	108.012
H7	C6	H8	108.216	H7	C6	H9	107.355
H7	C6	C14	109.958	H8	C6	H9	108.440
H8	C6	C14	110.412	H9	C6	C14	112.325
C10	C14	H15	108.015	H11	C10	H12	107.355
H11	C10	H13	108.210	H11	C10	C14	109.956
H12	C10	H13	108.445	H12	C10	C14	112.328
H13	C10	C14	110.411

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

using model chemistry: B3LYP/CEP-121G*

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	-0.348
2	H	0.143
3	H	0.179
4	H	0.143
5	O	-0.306
6	C	-0.599
7	H	0.160
8	H	0.182
9	H	0.158
10	C	-0.599
11	H	0.160
12	H	0.158
13	H	0.182
14	C	0.232
15	H	0.155

	x	y	z	Total
	-0.613	0.002	1.212	1.358
CHELPG
AIM
ESP

	x	y	z
x	8.635	-0.004	0.217
y	-0.004	7.864	-0.001
z	0.217	-0.001	7.127

<r²>	115.722
(<r²>)^1/2	10.757

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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