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	hartrees
Energy at 0K	-232.071696
Energy at 298.15K	-232.082697
Nuclear repulsion energy	194.609586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3043	25.13
2	A	3069	3041	13.75
3	A	3062	3034	46.10
4	A	3054	3026	34.13
5	A	3052	3024	0.23
6	A	2994	2966	14.40
7	A	2987	2960	6.83
8	A	2984	2957	37.27
9	A	2971	2944	41.43
10	A	2928	2901	44.07
11	A	1536	1522	20.39
12	A	1523	1510	2.50
13	A	1515	1501	1.76
14	A	1515	1501	10.94
15	A	1500	1486	0.22
16	A	1495	1481	4.79
17	A	1452	1439	0.24
18	A	1402	1390	12.72
19	A	1388	1376	17.34
20	A	1342	1330	10.31
21	A	1339	1327	6.84
22	A	1189	1178	1.54
23	A	1163	1153	59.56
24	A	1140	1130	42.58
25	A	1122	1112	0.02
26	A	1115	1105	21.58
27	A	996	987	43.92
28	A	942	934	2.31
29	A	912	903	0.01
30	A	869	861	5.46
31	A	748	742	5.31
32	A	528	523	2.83
33	A	380	377	9.96
34	A	359	356	1.73
35	A	294	291	0.74
36	A	247	245	1.93
37	A	234	232	0.08
38	A	189	187	1.48
39	A	79	78	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.724	-0.000	-0.436
H2	-1.574	-0.899	-1.068
H3	-2.761	-0.000	-0.064
H4	-1.575	0.899	-1.067
O5	-0.890	-0.000	0.768
C6	1.017	-1.275	-0.257
H7	2.120	-1.332	-0.262
H8	0.616	-2.166	0.255
H9	0.669	-1.277	-1.305
C10	1.017	1.276	-0.257
H11	2.119	1.332	-0.262
H12	0.669	1.278	-1.305
H13	0.615	2.166	0.255
C14	0.561	0.000	0.480
H15	0.997	0.000	1.495

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1085	1.1019	1.1085	1.4641	3.0281	4.0712	3.2622	2.8486	3.0279	4.0711	2.8484	3.2620	2.4606	3.3364
H2	1.1085		1.7950	1.7974	2.1552	2.7413	3.8056	2.8552	2.2879	3.4782	4.3896	3.1346	3.9922	2.7854	3.7401
H3	1.1019	1.7950		1.7950	2.0475	3.9920	5.0630	4.0243	3.8651	3.9920	5.0629	3.8650	4.0243	3.3656	4.0688
H4	1.1085	1.7974	1.7950		2.1552	3.4786	4.3900	3.9926	3.1351	2.7412	3.8055	2.2879	2.8550	2.7855	3.7401
O5	1.4641	2.1552	2.0475	2.1552		2.5127	3.4488	2.6876	2.8917	2.5127	3.4489	2.8917	2.6877	1.4790	2.0226
C6	3.0281	2.7413	3.9920	3.4786	2.5127		1.1042	1.1031	1.1045	2.5509	2.8311	2.7818	3.5028	1.5419	2.1672
H7	4.0712	3.8056	5.0630	4.3900	3.4488	1.1042		1.7962	1.7871	2.8311	2.6641	3.1625	3.8431	2.1808	2.4745
H8	3.2622	2.8552	4.0243	3.9926	2.6876	1.1031	1.7962		1.7963	3.5028	3.8431	3.7812	4.3328	2.1787	2.5254
H9	2.8486	2.2879	3.8651	3.1351	2.8917	1.1045	1.7871	1.7963		2.7817	3.1623	2.5552	3.7812	2.1976	3.0954
C10	3.0279	3.4782	3.9920	2.7412	2.5127	2.5509	2.8311	3.5028	2.7817		1.1042	1.1045	1.1031	1.5419	2.1672
H11	4.0711	4.3896	5.0629	3.8055	3.4489	2.8311	2.6641	3.8431	3.1623	1.1042		1.7871	1.7962	2.1808	2.4746
H12	2.8484	3.1346	3.8650	2.2879	2.8917	2.7818	3.1625	3.7812	2.5552	1.1045	1.7871		1.7963	2.1976	3.0954
H13	3.2620	3.9922	4.0243	2.8550	2.6877	3.5028	3.8431	4.3328	3.7812	1.1031	1.7962	1.7963		2.1787	2.5253
C14	2.4606	2.7854	3.3656	2.7855	1.4790	1.5419	2.1808	2.1787	2.1976	1.5419	2.1808	2.1976	2.1787		1.1056
H15	3.3364	3.7401	4.0688	3.7401	2.0226	2.1672	2.4745	2.5254	3.0954	2.1672	2.4746	3.0954	2.5253	1.1056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	113.453	H2	C1	H3	108.588
H2	C1	H4	108.329	H2	C1	O5	113.075
H3	C1	H4	108.588	H3	C1	O5	104.989
H4	C1	O5	113.074	O5	C14	C6	112.547
O5	C14	C10	112.549	O5	C14	H15	102.025
C6	C14	C10	111.630	C6	C14	H15	108.770
H7	C6	H8	108.933	H7	C6	H9	108.018
H7	C6	C14	109.905	H8	C6	H9	108.918
H8	C6	C14	109.809	H9	C6	C14	111.206
C10	C14	H15	108.770	H11	C10	H12	108.018
H11	C10	H13	108.932	H11	C10	C14	109.905
H12	C10	H13	108.918	H12	C10	C14	111.206
H13	C10	C14	109.809

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

using model chemistry: PBEPBE/3-21G

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	-0.385
2	H	0.187
3	H	0.218
4	H	0.187
5	O	-0.426
6	C	-0.605
7	H	0.202
8	H	0.217
9	H	0.200
10	C	-0.605
11	H	0.202
12	H	0.200
13	H	0.217
14	C	-0.031
15	H	0.222

	x	y	z	Total
	0.606	0.000	-1.284	1.420
CHELPG
AIM
ESP

	x	y	z
x	7.740	0.000	0.308
y	0.000	6.571	0.000
z	0.308	0.000	6.073

<r²>	136.654
(<r²>)^1/2	11.690

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

using model chemistry: PBEPBE/3-21G

States and conformations

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