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	hartrees
Energy at 0K	-233.589736
Energy at 298.15K	-233.600629
Nuclear repulsion energy	195.297381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	3024	46.51
2	A	3026	3019	34.69
3	A	3024	3016	23.65
4	A	3018	3010	102.04
5	A	3008	3001	0.16
6	A	2963	2956	18.73
7	A	2961	2954	10.24
8	A	2957	2949	63.59
9	A	2943	2935	40.60
10	A	2905	2898	60.44
11	A	1494	1490	14.05
12	A	1489	1485	4.71
13	A	1478	1475	7.43
14	A	1478	1474	0.93
15	A	1466	1462	0.08
16	A	1461	1457	3.87
17	A	1442	1439	0.28
18	A	1386	1382	13.69
19	A	1369	1366	3.52
20	A	1368	1364	14.72
21	A	1330	1327	8.21
22	A	1195	1192	2.29
23	A	1150	1147	5.47
24	A	1140	1137	1.35
25	A	1135	1132	100.58
26	A	1097	1094	18.91
27	A	1001	998	71.46
28	A	913	911	0.54
29	A	893	891	0.16
30	A	861	859	17.54
31	A	740	738	10.56
32	A	535	533	1.86
33	A	400	399	9.13
34	A	357	356	0.86
35	A	292	291	0.74
36	A	236	235	1.49
37	A	234	234	0.04
38	A	173	173	1.60
39	A	49	49	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.743	-0.000	0.411
H2	1.616	-0.897	1.045
H3	2.765	-0.002	0.010
H4	1.618	0.898	1.042
O5	0.877	-0.001	-0.729
C6	-1.025	-1.284	0.248
H7	-2.124	-1.345	0.236
H8	-0.628	-2.173	-0.263
H9	-0.708	-1.321	1.302
C10	-1.023	1.285	0.248
H11	-2.122	1.349	0.233
H12	-0.708	1.322	1.301
H13	-0.623	2.173	-0.263
C14	-0.551	0.000	-0.463
H15	-0.969	0.000	-1.482

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1047	1.0973	1.1047	1.4319	3.0559	4.0982	3.2858	2.9236	3.0550	4.0977	2.9237	3.2832	2.4554	3.3080
H2	1.1047		1.7860	1.7948	2.1196	2.7857	3.8528	2.8939	2.3769	3.5159	4.4355	3.2231	4.0185	2.7881	3.7244
H3	1.0973	1.7860		1.7860	2.0267	4.0076	5.0745	4.0366	3.9331	4.0074	5.0745	3.9341	4.0351	3.3492	4.0207
H4	1.1047	1.7948	1.7860		2.1195	3.5182	4.4367	4.0220	3.2256	2.7849	3.8526	2.3782	2.8900	2.7884	3.7241
O5	1.4319	2.1196	2.0267	2.1195		2.4936	3.4266	2.6826	2.8943	2.4938	3.4265	2.8953	2.6821	1.4528	1.9941
C6	3.0559	2.7857	4.0076	3.5182	2.4936		1.1006	1.0993	1.1004	2.5695	2.8524	2.8284	3.5176	1.5424	2.1553
H7	4.0982	3.8528	5.0745	4.4367	3.4266	1.1006		1.7806	1.7722	2.8517	2.6943	3.2023	3.8571	2.1841	2.4681
H8	3.2858	2.8939	4.0366	4.0220	2.6826	1.0993	1.7806		1.7831	3.5176	3.8573	3.8294	4.3452	2.1830	2.5142
H9	2.9236	2.3769	3.9331	3.2256	2.8943	1.1004	1.7722	1.7831		2.8291	3.2046	2.6430	3.8294	2.2096	3.0920
C10	3.0550	3.5159	4.0074	2.7849	2.4938	2.5695	2.8517	3.5176	2.8291		1.1006	1.1004	1.0993	1.5424	2.1554
H11	4.0977	4.4355	5.0745	3.8526	3.4265	2.8524	2.6943	3.8573	3.2046	1.1006		1.7722	1.7805	2.1841	2.4675
H12	2.9237	3.2231	3.9341	2.3782	2.8953	2.8284	3.2023	3.8294	2.6430	1.1004	1.7722		1.7832	2.2097	3.0920
H13	3.2832	4.0185	4.0351	2.8900	2.6821	3.5176	3.8571	4.3452	3.8294	1.0993	1.7805	1.7832		2.1830	2.5148
C14	2.4554	2.7881	3.3492	2.7884	1.4528	1.5424	2.1841	2.1830	2.2096	1.5424	2.1841	2.2097	2.1830		1.1016
H15	3.3080	3.7244	4.0207	3.7241	1.9941	2.1553	2.4681	2.5142	3.0920	2.1554	2.4675	3.0920	2.5148	1.1016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.678	H2	C1	H3	108.404
H2	C1	H4	108.652	H2	C1	O5	112.719
H3	C1	H4	108.405	H3	C1	O5	105.756
H4	C1	O5	112.714	O5	C14	C6	112.686
O5	C14	C10	112.693	O5	C14	H15	101.753
C6	C14	C10	112.803	C6	C14	H15	108.051
H7	C6	H8	108.071	H7	C6	H9	107.261
H7	C6	C14	110.339	H8	C6	H9	108.311
H8	C6	C14	110.326	H9	C6	C14	112.383
C10	C14	H15	108.053	H11	C10	H12	107.262
H11	C10	H13	108.064	H11	C10	C14	110.336
H12	C10	H13	108.319	H12	C10	C14	112.387
H13	C10	C14	110.323

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

using model chemistry: BLYP/6-311G*

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	-0.409
2	H	0.179
3	H	0.202
4	H	0.179
5	O	-0.318
6	C	-0.599
7	H	0.195
8	H	0.206
9	H	0.191
10	C	-0.600
11	H	0.195
12	H	0.191
13	H	0.206
14	C	-0.003
15	H	0.184

	x	y	z	Total
	-0.559	0.002	1.095	1.229
CHELPG
AIM
ESP

<r²>	137.748
(<r²>)^1/2	11.737

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

using model chemistry: BLYP/6-311G*

States and conformations

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