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	hartrees
Energy at 0K	-43.451645
Energy at 298.15K	-43.463049
Nuclear repulsion energy	114.780115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	2973	87.64
2	A	3298	2962	143.94
3	A	3291	2955	20.05
4	A	3291	2955	134.00
5	A	3281	2946	30.03
6	A	3263	2930	3.02
7	A	3263	2930	104.45
8	A	3224	2895	37.53
9	A	3215	2887	27.90
10	A	3207	2880	53.30
11	A	1645	1477	8.05
12	A	1640	1472	4.90
13	A	1638	1471	2.15
14	A	1627	1461	2.94
15	A	1619	1453	0.04
16	A	1614	1449	0.09
17	A	1610	1446	5.30
18	A	1558	1399	23.25
19	A	1548	1390	14.14
20	A	1516	1361	5.35
21	A	1480	1329	6.54
22	A	1357	1218	142.87
23	A	1320	1185	78.19
24	A	1280	1150	5.51
25	A	1279	1148	5.08
26	A	1229	1104	19.34
27	A	1168	1049	40.55
28	A	1008	905	0.04
29	A	1006	904	21.94
30	A	991	890	0.00
31	A	840	754	9.95
32	A	584	525	1.71
33	A	441	396	11.99
34	A	387	347	1.06
35	A	325	292	0.88
36	A	285	256	1.99
37	A	277	249	0.00
38	A	193	174	2.34
39	A	45	40	3.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.726	-0.000	0.369
H2	1.600	-0.888	0.994
H3	2.738	-0.002	-0.029
H4	1.602	0.889	0.991
O5	0.860	-0.001	-0.736
C6	-1.009	-1.275	0.239
H7	-2.100	-1.321	0.225
H8	-0.622	-2.162	-0.264
H9	-0.693	-1.302	1.283
C10	-1.007	1.276	0.238
H11	-2.098	1.324	0.224
H12	-0.691	1.303	1.283
H13	-0.618	2.163	-0.265
C14	-0.536	0.000	-0.482
H15	-0.970	0.000	-1.481

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0930	1.0881	1.0930	1.4035	3.0202	4.0502	3.2535	2.8950	3.0193	4.0495	2.8942	3.2520	2.4167	3.2691
H2	1.0930		1.7690	1.7766	2.0801	2.7434	3.8037	2.8536	2.3476	3.4712	4.3770	3.1825	3.9761	2.7440	3.6765
H3	1.0881	1.7690		1.7690	2.0071	3.9670	5.0217	4.0015	3.8971	3.9669	5.0216	3.8973	4.0013	3.3058	3.9822
H4	1.0930	1.7766	1.7690		2.0801	3.4737	4.3792	3.9789	3.1859	2.7428	3.8035	2.3481	2.8511	2.7444	3.6762
O5	1.4035	2.0801	2.0071	2.0801		2.4630	3.3805	2.6625	2.8601	2.4632	3.3805	2.8604	2.6627	1.4189	1.9755
C6	3.0202	2.7434	3.9670	3.4737	2.4630		1.0922	1.0910	1.0915	2.5516	2.8184	2.7993	3.4967	1.5395	2.1414
H7	4.0502	3.8037	5.0217	4.3792	3.3805	1.0922		1.7699	1.7609	2.8183	2.6455	3.1606	3.8178	2.1661	2.4359
H8	3.2535	2.8536	4.0015	3.9789	2.6625	1.0910	1.7699		1.7722	3.4967	3.8177	3.7954	4.3253	2.1752	2.5057
H9	2.8950	2.3476	3.8971	3.1859	2.8601	1.0915	1.7609	1.7722		2.7994	3.1609	2.6043	3.7954	2.1991	3.0679
C10	3.0193	3.4712	3.9669	2.7428	2.4632	2.5516	2.8183	3.4967	2.7994		1.0922	1.0915	1.0910	1.5394	2.1414
H11	4.0495	4.3770	5.0216	3.8035	3.3805	2.8184	2.6455	3.8177	3.1609	1.0922		1.7609	1.7699	2.1660	2.4357
H12	2.8942	3.1825	3.8973	2.3481	2.8604	2.7993	3.1606	3.7954	2.6043	1.0915	1.7609		1.7722	2.1991	3.0679
H13	3.2520	3.9761	4.0013	2.8511	2.6627	3.4967	3.8178	4.3253	3.7954	1.0910	1.7699	1.7722		2.1752	2.5058
C14	2.4167	2.7440	3.3058	2.7444	1.4189	1.5395	2.1661	2.1752	2.1991	1.5394	2.1660	2.1991	2.1752		1.0888
H15	3.2691	3.6765	3.9822	3.6762	1.9755	2.1414	2.4359	2.5057	3.0679	2.1414	2.4357	3.0679	2.5058	1.0888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.794	H2	C1	H3	108.398
H2	C1	H4	108.725	H2	C1	O5	112.264
H3	C1	H4	108.398	H3	C1	O5	106.642
H4	C1	O5	112.262	O5	C14	C6	112.663
O5	C14	C10	112.672	O5	C14	H15	103.168
C6	C14	C10	111.937	C6	C14	H15	107.901
H7	C6	H8	108.328	H7	C6	H9	107.492
H7	C6	C14	109.623	H8	C6	H9	108.582
H8	C6	C14	110.404	H9	C6	C14	112.290
C10	C14	H15	107.899	H11	C10	H12	107.492
H11	C10	H13	108.327	H11	C10	C14	109.619
H12	C10	H13	108.583	H12	C10	C14	112.291
H13	C10	C14	110.408

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

using model chemistry: HF/CEP-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	-0.285
2	H	0.123
3	H	0.173
4	H	0.123
5	O	-0.368
6	C	-0.392
7	H	0.112
8	H	0.144
9	H	0.100
10	C	-0.392
11	H	0.112
12	H	0.100
13	H	0.143
14	C	0.176
15	H	0.130

	x	y	z	Total
	-0.671	0.002	1.404	1.556
CHELPG
AIM
ESP

	x	y	z
x	6.942	0.000	0.108
y	0.000	6.488	-0.000
z	0.108	-0.000	5.827

<r²>	114.009
(<r²>)^1/2	10.677

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

using model chemistry: HF/CEP-31G*

States and conformations

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