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	hartrees
Energy at 0K	-233.030324
Energy at 298.15K	-233.041578
HF Energy	-232.184226
Nuclear repulsion energy	198.284272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3020	31.71
2	A	3181	3013	24.09
3	A	3180	3012	10.41
4	A	3175	3007	59.89
5	A	3169	3001	1.24
6	A	3125	2960	62.58
7	A	3113	2949	15.24
8	A	3085	2922	10.97
9	A	3080	2917	10.59
10	A	3054	2892	42.21
11	A	1559	1476	16.98
12	A	1553	1471	1.92
13	A	1548	1466	3.46
14	A	1538	1457	10.68
15	A	1525	1445	2.22
16	A	1521	1441	0.90
17	A	1512	1432	0.65
18	A	1449	1372	24.47
19	A	1432	1357	31.72
20	A	1425	1350	0.85
21	A	1392	1318	2.21
22	A	1259	1192	41.21
23	A	1233	1168	98.84
24	A	1209	1145	5.21
25	A	1203	1140	1.65
26	A	1174	1111	15.91
27	A	1090	1033	31.68
28	A	957	907	0.01
29	A	948	898	13.11
30	A	935	886	0.29
31	A	807	764	8.92
32	A	557	527	2.06
33	A	426	403	10.00
34	A	377	357	1.23
35	A	324	307	0.68
36	A	286	271	1.90
37	A	274	259	0.10
38	A	189	179	1.90
39	A	36	34	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.693	-0.000	0.414
H2	1.547	-0.890	1.037
H3	2.717	-0.003	0.042
H4	1.550	0.892	1.032
O5	0.865	-0.002	-0.730
C6	-0.999	-1.265	0.249
H7	-2.089	-1.333	0.223
H8	-0.586	-2.146	-0.247
H9	-0.692	-1.277	1.297
C10	-0.996	1.266	0.248
H11	-2.086	1.338	0.222
H12	-0.690	1.279	1.296
H13	-0.581	2.147	-0.248
C14	-0.538	0.000	-0.466
H15	-0.967	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0955	1.0893	1.0955	1.4125	2.9784	4.0147	3.1992	2.8459	2.9769	4.0137	2.8449	3.1965	2.3977	3.2610
H2	1.0955		1.7730	1.7823	2.0922	2.6918	3.7530	2.7892	2.2879	3.4266	4.3396	3.1269	3.9244	2.7200	3.6624
H3	1.0893	1.7730		1.7729	2.0065	3.9292	4.9900	3.9478	3.8497	3.9290	4.9898	3.8500	3.9469	3.2935	3.9828
H4	1.0955	1.7823	1.7729		2.0922	3.4302	4.3425	3.9288	3.1318	2.6907	3.7526	2.2889	2.7849	2.7207	3.6620
O5	1.4125	2.0922	2.0065	2.0922		2.4546	3.3776	2.6337	2.8566	2.4548	3.3776	2.8572	2.6338	1.4266	1.9763
C6	2.9784	2.6918	3.9292	3.4302	2.4546		1.0930	1.0921	1.0923	2.5311	2.8209	2.7682	3.4725	1.5244	2.1364
H7	4.0147	3.7530	4.9900	4.3425	3.3776	1.0930		1.7722	1.7628	2.8206	2.6715	3.1518	3.8221	2.1593	2.4322
H8	3.1992	2.7892	3.9478	3.9288	2.6337	1.0921	1.7722		1.7747	3.4725	3.8221	3.7581	4.2927	2.1579	2.5008
H9	2.8459	2.2879	3.8497	3.1318	2.8566	1.0923	1.7628	1.7747		2.7685	3.1528	2.5564	3.7581	2.1830	3.0626
C10	2.9769	3.4266	3.9290	2.6907	2.4548	2.5311	2.8206	3.4725	2.7685		1.0930	1.0923	1.0921	1.5244	2.1364
H11	4.0137	4.3396	4.9898	3.7526	3.3776	2.8209	2.6715	3.8221	3.1528	1.0930		1.7628	1.7722	2.1592	2.4318
H12	2.8449	3.1269	3.8500	2.2889	2.8572	2.7682	3.1518	3.7581	2.5564	1.0923	1.7628		1.7747	2.1830	3.0626
H13	3.1965	3.9244	3.9469	2.7849	2.6338	3.4725	3.8221	4.2927	3.7581	1.0921	1.7722	1.7747		2.1580	2.5011
C14	2.3977	2.7200	3.2935	2.7207	1.4266	1.5244	2.1593	2.1579	2.1830	1.5244	2.1592	2.1830	2.1580		1.0943
H15	3.2610	3.6624	3.9828	3.6620	1.9763	2.1364	2.4322	2.5008	3.0626	2.1364	2.4318	3.0626	2.5011	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.244	H2	C1	H3	108.482
H2	C1	H4	108.872	H2	C1	O5	112.457
H3	C1	H4	108.483	H3	C1	O5	105.920
H4	C1	O5	112.454	O5	C14	C6	112.525
O5	C14	C10	112.538	O5	C14	H15	102.453
C6	C14	C10	112.245	C6	C14	H15	108.221
H7	C6	H8	108.399	H7	C6	H9	107.543
H7	C6	C14	110.083	H8	C6	H9	108.668
H8	C6	C14	110.027	H9	C6	C14	112.018
C10	C14	H15	108.219	H11	C10	H12	107.544
H11	C10	H13	108.396	H11	C10	C14	110.078
H12	C10	H13	108.670	H12	C10	C14	112.020
H13	C10	C14	110.030

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H10O (Propane, 2-methoxy-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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