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	hartrees
Energy at 0K	-232.884589
Energy at 298.15K	-232.895833
HF Energy	-232.136348
Nuclear repulsion energy	197.763245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3001	38.58
2	A	3194	2997	13.07
3	A	3192	2996	12.29
4	A	3184	2988	67.15
5	A	3178	2983	0.74
6	A	3141	2948	60.28
7	A	3117	2926	15.93
8	A	3106	2916	12.00
9	A	3101	2911	7.59
10	A	3077	2889	34.95
11	A	1576	1479	12.75
12	A	1571	1474	2.21
13	A	1567	1471	2.06
14	A	1558	1462	6.20
15	A	1547	1452	0.55
16	A	1544	1449	1.25
17	A	1529	1435	0.52
18	A	1475	1384	20.56
19	A	1462	1372	23.56
20	A	1442	1354	3.59
21	A	1418	1331	2.17
22	A	1279	1201	86.41
23	A	1259	1182	59.66
24	A	1222	1147	3.48
25	A	1211	1137	2.32
26	A	1188	1115	14.76
27	A	1107	1039	28.59
28	A	974	914	0.01
29	A	960	901	11.91
30	A	950	891	0.27
31	A	815	765	8.15
32	A	564	529	2.36
33	A	425	399	10.45
34	A	379	355	1.45
35	A	322	302	0.66
36	A	281	264	1.82
37	A	270	254	0.06
38	A	190	179	2.41
39	A	34	32	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.706	-0.000	0.410
H2	1.567	-0.891	1.035
H3	2.727	-0.003	0.024
H4	1.570	0.893	1.031
O5	0.862	-0.001	-0.727
C6	-1.003	-1.269	0.249
H7	-2.096	-1.326	0.245
H8	-0.606	-2.152	-0.261
H9	-0.674	-1.290	1.293
C10	-1.001	1.271	0.248
H11	-2.094	1.329	0.243
H12	-0.672	1.291	1.292
H13	-0.602	2.152	-0.262
C14	-0.543	0.000	-0.465
H15	-0.973	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0971	1.0917	1.0971	1.4160	2.9959	4.0302	3.2288	2.8479	2.9947	4.0293	2.8469	3.2267	2.4134	3.2748
H2	1.0971		1.7769	1.7844	2.0963	2.7145	3.7733	2.8275	2.2917	3.4478	4.3545	3.1379	3.9559	2.7386	3.6798
H3	1.0917	1.7769		1.7769	2.0105	3.9458	5.0065	3.9763	3.8522	3.9457	5.0065	3.8525	3.9759	3.3065	3.9917
H4	1.0971	1.7844	1.7769		2.0963	3.4511	4.3573	3.9597	3.1423	2.7138	3.7731	2.2926	2.8241	2.7393	3.6796
O5	1.4160	2.0963	2.0105	2.0963		2.4573	3.3838	2.6451	2.8464	2.4575	3.3838	2.8467	2.6452	1.4292	1.9813
C6	2.9959	2.7145	3.9458	3.4511	2.4573		1.0948	1.0937	1.0945	2.5397	2.8180	2.7845	3.4822	1.5274	2.1394
H7	4.0302	3.7733	5.0065	4.3573	3.3838	1.0948		1.7771	1.7668	2.8179	2.6548	3.1580	3.8187	2.1621	2.4431
H8	3.2288	2.8275	3.9763	3.9597	2.6451	1.0937	1.7771		1.7780	3.4822	3.8187	3.7776	4.3035	2.1622	2.4966
H9	2.8479	2.2917	3.8522	3.1423	2.8464	1.0945	1.7668	1.7780		2.7847	3.1586	2.5815	3.7777	2.1848	3.0665
C10	2.9947	3.4478	3.9457	2.7138	2.4575	2.5397	2.8179	3.4822	2.7847		1.0948	1.0945	1.0937	1.5274	2.1394
H11	4.0293	4.3545	5.0065	3.7731	3.3838	2.8180	2.6548	3.8187	3.1586	1.0948		1.7668	1.7771	2.1620	2.4428
H12	2.8469	3.1379	3.8525	2.2926	2.8467	2.7845	3.1580	3.7776	2.5815	1.0945	1.7668		1.7780	2.1848	3.0665
H13	3.2267	3.9559	3.9759	2.8241	2.6452	3.4822	3.8187	4.3035	3.7777	1.0937	1.7771	1.7780		2.1622	2.4968
C14	2.4134	2.7386	3.3065	2.7393	1.4292	1.5274	2.1621	2.1622	2.1848	1.5274	2.1620	2.1848	2.1622		1.0956
H15	3.2748	3.6798	3.9917	3.6796	1.9813	2.1394	2.4431	2.4966	3.0665	2.1394	2.4428	3.0665	2.4968	1.0956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.039	H2	C1	H3	108.552
H2	C1	H4	108.827	H2	C1	O5	112.441
H3	C1	H4	108.552	H3	C1	O5	105.866
H4	C1	O5	112.438	O5	C14	C6	112.389
O5	C14	C10	112.400	O5	C14	H15	102.586
C6	C14	C10	112.481	C6	C14	H15	108.169
H7	C6	H8	108.591	H7	C6	H9	107.613
H7	C6	C14	109.988	H8	C6	H9	108.686
H8	C6	C14	110.062	H9	C6	C14	111.812
C10	C14	H15	108.168	H11	C10	H12	107.613
H11	C10	H13	108.589	H11	C10	C14	109.984
H12	C10	H13	108.688	H12	C10	C14	111.813
H13	C10	C14	110.065

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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