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	hartrees
Energy at 0K	-233.538706
Energy at 298.15K	-233.549820
Nuclear repulsion energy	198.480941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3017	28.78
2	A	3158	3015	13.85
3	A	3150	3008	40.87
4	A	3146	3003	52.46
5	A	3143	3001	0.20
6	A	3073	2934	23.66
7	A	3070	2932	78.02
8	A	3068	2929	7.24
9	A	3061	2922	1.47
10	A	3010	2874	49.03
11	A	1524	1455	6.37
12	A	1520	1451	8.73
13	A	1512	1444	1.65
14	A	1504	1436	5.71
15	A	1489	1421	0.12
16	A	1486	1419	1.89
17	A	1470	1404	0.28
18	A	1420	1356	21.23
19	A	1403	1339	21.96
20	A	1395	1332	0.27
21	A	1359	1298	3.63
22	A	1235	1179	77.39
23	A	1217	1162	89.69
24	A	1179	1126	5.64
25	A	1176	1123	1.70
26	A	1150	1098	16.09
27	A	1088	1039	23.68
28	A	939	897	0.04
29	A	932	890	13.77
30	A	915	874	0.48
31	A	801	765	7.37
32	A	548	523	2.09
33	A	416	397	9.02
34	A	357	341	1.46
35	A	322	308	0.54
36	A	285	272	1.62
37	A	252	241	0.18
38	A	168	161	1.69
39	A	40	38	3.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.694	-0.000	0.407
H2	1.556	-0.889	1.036
H3	2.720	-0.002	0.036
H4	1.557	0.891	1.034
O5	0.861	-0.001	-0.724
C6	-0.998	-1.264	0.247
H7	-2.089	-1.322	0.248
H8	-0.607	-2.150	-0.258
H9	-0.670	-1.286	1.290
C10	-0.997	1.265	0.247
H11	-2.088	1.324	0.247
H12	-0.669	1.287	1.290
H13	-0.605	2.151	-0.258
C14	-0.537	0.000	-0.467
H15	-0.970	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0979	1.0910	1.0979	1.4043	2.9785	4.0105	3.2190	2.8324	2.9778	4.0101	2.8320	3.2177	2.3964	3.2605
H2	1.0979		1.7730	1.7801	2.0902	2.6991	3.7542	2.8184	2.2752	3.4323	4.3354	3.1225	3.9477	2.7260	3.6695
H3	1.0910	1.7730		1.7730	2.0083	3.9325	4.9917	3.9720	3.8361	3.9325	4.9918	3.8365	3.9718	3.2962	3.9869
H4	1.0979	1.7801	1.7730		2.0902	3.4342	4.3370	3.9501	3.1251	2.6988	3.7542	2.2759	2.8163	2.7265	3.6694
O5	1.4043	2.0902	2.0083	2.0902		2.4488	3.3755	2.6449	2.8378	2.4489	3.3755	2.8381	2.6449	1.4220	1.9785
C6	2.9785	2.6991	3.9325	3.4342	2.4488		1.0926	1.0920	1.0935	2.5297	2.8082	2.7756	3.4746	1.5236	2.1350
H7	4.0105	3.7542	4.9917	4.3370	3.3755	1.0926		1.7715	1.7611	2.8080	2.6453	3.1473	3.8100	2.1601	2.4413
H8	3.2190	2.8184	3.9720	3.9501	2.6449	1.0920	1.7715		1.7737	3.4746	3.8100	3.7699	4.3012	2.1618	2.4967
H9	2.8324	2.2752	3.8361	3.1251	2.8378	1.0935	1.7611	1.7737		2.7757	3.1479	2.5729	3.7700	2.1816	3.0623
C10	2.9778	3.4323	3.9325	2.6988	2.4489	2.5297	2.8080	3.4746	2.7757		1.0926	1.0935	1.0920	1.5236	2.1350
H11	4.0101	4.3354	4.9918	3.7542	3.3755	2.8082	2.6453	3.8100	3.1479	1.0926		1.7611	1.7715	2.1601	2.4412
H12	2.8320	3.1225	3.8365	2.2759	2.8381	2.7756	3.1473	3.7699	2.5729	1.0935	1.7611		1.7737	2.1816	3.0623
H13	3.2177	3.9477	3.9718	2.8163	2.6449	3.4746	3.8100	4.3012	3.7700	1.0920	1.7715	1.7737		2.1619	2.4968
C14	2.3964	2.7260	3.2962	2.7265	1.4220	1.5236	2.1601	2.1618	2.1816	1.5236	2.1601	2.1816	2.1619		1.0949
H15	3.2605	3.6695	3.9869	3.6694	1.9785	2.1350	2.4413	2.4967	3.0623	2.1350	2.4412	3.0623	2.4968	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.963	H2	C1	H3	108.184
H2	C1	H4	108.317	H2	C1	O5	112.728
H3	C1	H4	108.184	H3	C1	O5	106.511
H4	C1	O5	112.726	O5	C14	C6	112.434
O5	C14	C10	112.440	O5	C14	H15	102.871
C6	C14	C10	112.235	C6	C14	H15	108.127
H7	C6	H8	108.367	H7	C6	H9	107.331
H7	C6	C14	110.226	H8	C6	H9	108.506
H8	C6	C14	110.402	H9	C6	C14	111.890
C10	C14	H15	108.127	H11	C10	H12	107.332
H11	C10	H13	108.365	H11	C10	C14	110.224
H12	C10	H13	108.506	H12	C10	C14	111.891
H13	C10	C14	110.403

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

using model chemistry: B1B95/6-31G**

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	-0.106
2	H	0.102
3	H	0.130
4	H	0.102
5	O	-0.482
6	C	-0.372
7	H	0.121
8	H	0.134
9	H	0.117
10	C	-0.372
11	H	0.121
12	H	0.117
13	H	0.134
14	C	0.134
15	H	0.120

	x	y	z	Total
	-0.606	0.001	1.142	1.292
CHELPG
AIM
ESP

	x	y	z
x	7.801	0.000	0.243
y	0.000	6.971	-0.000
z	0.243	-0.000	6.379

<r²>	132.621
(<r²>)^1/2	11.516

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

using model chemistry: B1B95/6-31G**

States and conformations

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