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	hartrees
Energy at 0K	-44.531876
Energy at 298.15K	-44.542852
Nuclear repulsion energy	112.656740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3026	43.46
2	A	3090	3011	51.73
3	A	3086	3007	28.58
4	A	3078	2999	122.49
5	A	3065	2987	1.73
6	A	3035	2958	90.46
7	A	3033	2956	5.00
8	A	2992	2916	26.37
9	A	2985	2909	19.29
10	A	2959	2884	56.54
11	A	1528	1489	10.87
12	A	1521	1482	13.18
13	A	1516	1477	0.94
14	A	1512	1473	5.91
15	A	1505	1466	0.01
16	A	1499	1460	4.94
17	A	1469	1432	0.14
18	A	1430	1394	13.69
19	A	1414	1378	19.11
20	A	1382	1347	6.50
21	A	1365	1330	10.03
22	A	1211	1180	3.95
23	A	1177	1147	47.26
24	A	1173	1143	64.61
25	A	1145	1116	15.92
26	A	1141	1112	7.56
27	A	1018	992	57.53
28	A	947	923	0.28
29	A	927	903	0.10
30	A	885	863	8.69
31	A	742	723	12.35
32	A	534	521	2.74
33	A	396	386	13.06
34	A	357	348	1.62
35	A	283	276	1.25
36	A	233	227	0.02
37	A	227	222	1.95
38	A	169	165	2.14
39	A	59	57	5.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.779	-0.000	0.382
H2	1.655	-0.897	1.008
H3	2.788	-0.001	-0.043
H4	1.656	0.898	1.006
O5	0.874	-0.001	-0.766
C6	-1.029	-1.291	0.246
H7	-2.126	-1.352	0.263
H8	-0.643	-2.174	-0.277
H9	-0.680	-1.320	1.287
C10	-1.029	1.291	0.246
H11	-2.126	1.353	0.263
H12	-0.679	1.320	1.287
H13	-0.642	2.174	-0.278
C14	-0.582	0.000	-0.481
H15	-1.005	0.000	-1.494

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1009	1.0940	1.1009	1.4610	3.0941	4.1347	3.3209	2.9342	3.0937	4.1344	2.9339	3.3202	2.5142	3.3570
H2	1.1009		1.7858	1.7949	2.1349	2.8181	3.8809	2.9264	2.3895	3.5457	4.4622	3.2316	4.0448	2.8333	3.7602
H3	1.0940	1.7858		1.7858	2.0451	4.0394	5.1055	4.0679	3.9411	4.0394	5.1055	3.9412	4.0677	3.3983	4.0607
H4	1.1009	1.7949	1.7858		2.1348	3.5468	4.4631	4.0460	3.2331	2.8179	3.8808	2.3898	2.9253	2.8335	3.7601
O5	1.4610	2.1349	2.0451	2.1348		2.5126	3.4481	2.6955	2.8931	2.5127	3.4481	2.8933	2.6956	1.4843	2.0157
C6	3.0941	2.8181	4.0394	3.5468	2.5126		1.0988	1.0968	1.0985	2.5821	2.8620	2.8323	3.5257	1.5476	2.1666
H7	4.1347	3.8809	5.1055	4.4631	3.4481	1.0988		1.7800	1.7725	2.8619	2.7045	3.2062	3.8637	2.1830	2.4843
H8	3.3209	2.9264	4.0679	4.0460	2.6955	1.0968	1.7800		1.7829	3.5257	3.8637	3.8283	4.3482	2.1844	2.5174
H9	2.9342	2.3895	3.9411	3.2331	2.8931	1.0985	1.7725	1.7829		2.8324	3.2064	2.6396	3.8283	2.2085	3.0953
C10	3.0937	3.5457	4.0394	2.8179	2.5127	2.5821	2.8619	3.5257	2.8324		1.0988	1.0985	1.0968	1.5476	2.1666
H11	4.1344	4.4622	5.1055	3.8808	3.4481	2.8620	2.7045	3.8637	3.2064	1.0988		1.7725	1.7800	2.1829	2.4842
H12	2.9339	3.2316	3.9412	2.3898	2.8933	2.8323	3.2062	3.8283	2.6396	1.0985	1.7725		1.7829	2.2085	3.0953
H13	3.3202	4.0448	4.0677	2.9253	2.6956	3.5257	3.8637	4.3482	3.8283	1.0968	1.7800	1.7829		2.1844	2.5175
C14	2.5142	2.8333	3.3983	2.8335	1.4843	1.5476	2.1830	2.1844	2.2085	1.5476	2.1829	2.2085	2.1844		1.0974
H15	3.3570	3.7602	4.0607	3.7601	2.0157	2.1666	2.4843	2.5174	3.0953	2.1666	2.4842	3.0953	2.5175	1.0974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.217	H2	C1	H3	108.907
H2	C1	H4	109.214	H2	C1	O5	112.115
H3	C1	H4	108.907	H3	C1	O5	105.441
H4	C1	O5	112.114	O5	C14	C6	111.920
O5	C14	C10	111.925	O5	C14	H15	101.607
C6	C14	C10	113.076	C6	C14	H15	108.804
H7	C6	H8	108.323	H7	C6	H9	107.537
H7	C6	C14	109.994	H8	C6	H9	108.610
H8	C6	C14	110.225	H9	C6	C14	112.040
C10	C14	H15	108.803	H11	C10	H12	107.537
H11	C10	H13	108.323	H11	C10	C14	109.993
H12	C10	H13	108.609	H12	C10	C14	112.040
H13	C10	C14	110.227

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	-0.312
2	H	0.134
3	H	0.168
4	H	0.134
5	O	-0.301
6	C	-0.520
7	H	0.143
8	H	0.167
9	H	0.141
10	C	-0.520
11	H	0.143
12	H	0.141
13	H	0.167
14	C	0.170
15	H	0.145

	x	y	z	Total
	-0.789	0.001	1.611	1.794
CHELPG
AIM
ESP

	x	y	z
x	8.647	-0.002	0.249
y	-0.002	7.585	-0.001
z	0.249	-0.001	7.025

<r²>	117.870
(<r²>)^1/2	10.857

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-)