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	hartrees
Energy at 0K	-233.511991
Energy at 298.15K	-233.522981
HF Energy	-233.511991
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3020	49.67
2	A	3078	3017	21.87
3	A	3073	3013	22.98
4	A	3069	3009	95.87
5	A	3061	3001	0.01
6	A	2999	2940	27.66
7	A	2998	2939	9.57
8	A	2996	2937	90.88
9	A	2986	2928	12.09
10	A	2942	2884	62.21
11	A	1516	1486	11.61
12	A	1511	1481	3.81
13	A	1502	1473	1.04
14	A	1500	1471	3.80
15	A	1486	1457	0.13
16	A	1482	1452	1.55
17	A	1467	1439	1.07
18	A	1408	1381	14.04
19	A	1390	1363	12.90
20	A	1384	1357	4.10
21	A	1348	1321	8.27
22	A	1215	1191	3.62
23	A	1171	1148	79.28
24	A	1168	1145	58.53
25	A	1164	1141	1.27
26	A	1121	1099	17.26
27	A	1045	1025	54.55
28	A	925	907	0.47
29	A	908	890	0.01
30	A	894	876	16.15
31	A	767	752	8.54
32	A	543	533	2.02
33	A	410	402	8.79
34	A	364	356	1.20
35	A	309	303	0.58
36	A	253	249	1.70
37	A	243	238	0.05
38	A	178	174	1.58
39	A	41	40	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-0.000	0.413
H2	1.578	-0.896	1.045
H3	2.744	-0.001	0.030
H4	1.579	0.896	1.044
O5	0.874	-0.000	-0.729
C6	-1.012	-1.275	0.248
H7	-2.111	-1.328	0.239
H8	-0.616	-2.166	-0.258
H9	-0.689	-1.297	1.299
C10	-1.011	1.275	0.248
H11	-2.110	1.329	0.239
H12	-0.689	1.297	1.299
H13	-0.615	2.166	-0.258
C14	-0.542	0.000	-0.468
H15	-0.968	0.000	-1.484

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1050	1.0979	1.1050	1.4189	3.0151	4.0536	3.2525	2.8725	3.0148	4.0534	2.8722	3.2519	2.4230	3.2856
H2	1.1050		1.7865	1.7922	2.1090	2.7366	3.8006	2.8511	2.3169	3.4720	4.3821	3.1645	3.9858	2.7544	3.6985
H3	1.0979	1.7865		1.7865	2.0190	3.9725	5.0375	4.0082	3.8836	3.9725	5.0375	3.8837	4.0081	3.3236	4.0087
H4	1.1050	1.7922	1.7865		2.1089	3.4730	4.3829	3.9869	3.1659	2.7365	3.8006	2.3172	2.8502	2.7547	3.6985
O5	1.4189	2.1090	2.0190	2.1089		2.4768	3.4068	2.6707	2.8705	2.4768	3.4068	2.8706	2.6707	1.4392	1.9897
C6	3.0151	2.7366	3.9725	3.4730	2.4768		1.1000	1.0989	1.0999	2.5498	2.8257	2.7973	3.5007	1.5358	2.1505
H7	4.0536	3.8006	5.0375	4.3829	3.4068	1.1000		1.7842	1.7732	2.8256	2.6569	3.1681	3.8333	2.1738	2.4572
H8	3.2525	2.8511	4.0082	3.9869	2.6707	1.0989	1.7842		1.7850	3.5007	3.8333	3.7983	4.3326	2.1777	2.5135
H9	2.8725	2.3169	3.8836	3.1659	2.8705	1.0999	1.7732	1.7850		2.7974	3.1683	2.5945	3.7983	2.1972	3.0828
C10	3.0148	3.4720	3.9725	2.7365	2.4768	2.5498	2.8256	3.5007	2.7974		1.1000	1.0999	1.0989	1.5358	2.1505
H11	4.0534	4.3821	5.0375	3.8006	3.4068	2.8257	2.6569	3.8333	3.1683	1.1000		1.7732	1.7842	2.1738	2.4571
H12	2.8722	3.1645	3.8837	2.3172	2.8706	2.7973	3.1681	3.7983	2.5945	1.0999	1.7732		1.7850	2.1972	3.0827
H13	3.2519	3.9858	4.0081	2.8502	2.6707	3.5007	3.8333	4.3326	3.7983	1.0989	1.7842	1.7850		2.1777	2.5136
C14	2.4230	2.7544	3.3236	2.7547	1.4392	1.5358	2.1738	2.1777	2.1972	1.5358	2.1738	2.1972	2.1777		1.1011
H15	3.2856	3.6985	4.0087	3.6985	1.9897	2.1505	2.4572	2.5135	3.0828	2.1505	2.4571	3.0827	2.5136	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.024	H2	C1	H3	108.271
H2	C1	H4	108.452	H2	C1	O5	112.831
H3	C1	H4	108.271	H3	C1	O5	105.985
H4	C1	O5	112.829	O5	C14	C6	113.150
O5	C14	C10	113.156	O5	C14	H15	101.868
C6	C14	C10	112.485	C6	C14	H15	107.662
H7	C6	H8	108.376	H7	C6	H9	107.289
H7	C6	C14	110.178	H8	C6	H9	108.519
H8	C6	C14	110.434	H9	C6	C14	111.924
C10	C14	H15	107.662	H11	C10	H12	107.289
H11	C10	H13	108.375	H11	C10	C14	110.176
H12	C10	H13	108.519	H12	C10	C14	111.924
H13	C10	C14	110.436

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

using model chemistry: B97D3/6-31G*

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	-0.219
2	H	0.133
3	H	0.159
4	H	0.133
5	O	-0.451
6	C	-0.475
7	H	0.148
8	H	0.161
9	H	0.148
10	C	-0.475
11	H	0.148
12	H	0.148
13	H	0.161
14	C	0.143
15	H	0.139

	x	y	z	Total
	-0.581	0.001	1.110	1.252
CHELPG
AIM
ESP

	x	y	z
x	7.964	0.000	0.257
y	0.000	7.047	0.000
z	0.257	0.000	6.445

<r²>	134.970
(<r²>)^1/2	11.618

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

using model chemistry: B97D3/6-31G*

States and conformations

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