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	hartrees
Energy at 0K	-232.892781
Energy at 298.15K	-232.904015
HF Energy	-232.136037
Nuclear repulsion energy	197.553825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3003	44.82
2	A	3169	3000	8.90
3	A	3160	2991	68.05
4	A	3092	2926	15.78
5	A	3083	2918	12.81
6	A	3054	2891	36.25
7	A	1568	1484	11.96
8	A	1563	1480	2.65
9	A	1551	1468	5.75
10	A	1522	1441	0.63
11	A	1470	1391	19.64
12	A	1437	1360	3.81
13	A	1275	1207	93.28
14	A	1255	1188	52.96
15	A	1218	1153	3.27
16	A	1103	1044	28.55
17	A	957	906	11.65
18	A	811	768	8.16
19	A	563	532	2.35
20	A	378	358	1.43
21	A	321	303	0.69
22	A	270	255	0.06
23	A	3168	2999	12.28
24	A	3154	2986	1.23
25	A	3118	2951	60.92
26	A	3078	2913	8.50
27	A	1559	1476	1.93
28	A	1540	1457	0.56
29	A	1537	1455	1.16
30	A	1457	1379	22.61
31	A	1414	1338	2.16
32	A	1206	1141	2.38
33	A	1185	1122	14.35
34	A	971	919	0.01
35	A	947	896	0.25
36	A	424	401	10.47
37	A	280	265	1.81
38	A	190	180	2.38
39	A	37	35	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.801	-1.565	0.000
O2	-1.113	-0.183	0.000
C3	0.000	0.715	0.000
H4	-1.761	-2.088	0.000
H5	-0.486	1.699	0.000
C6	0.841	0.601	1.270
C7	0.841	0.601	-1.270
H8	-0.238	-1.868	-0.894
H9	-0.238	-1.868	0.894
H10	0.195	0.629	2.154
H11	1.425	-0.327	1.292
H12	1.548	1.437	1.328
H13	0.195	0.629	-2.154
H14	1.425	-0.327	-1.292
H15	1.548	1.437	-1.328

	C1	O2	C3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4169	2.4160	1.0936	3.2786	2.9996	2.9996	1.0989	1.0989	3.2313	2.8553	4.0363	3.2313	2.8553	4.0363
O2	1.4169		1.4303	2.0126	1.9834	2.4594	2.4594	2.0992	2.0992	2.6477	2.8520	3.3871	2.6477	2.8520	3.3871
C3	2.4160	1.4303		3.3104	1.0977	1.5280	1.5280	2.7436	2.7436	2.1646	2.1877	2.1640	2.1646	2.1877	2.1640
H4	1.0936	2.0126	3.3104		3.9960	3.9515	3.9515	1.7795	1.7795	3.9808	3.8624	5.0142	3.9808	3.8624	5.0142
H5	3.2786	1.9834	1.0977	3.9960		2.1409	2.1409	3.6857	3.6857	2.5000	3.0706	2.4437	2.5000	3.0706	2.4437
C6	2.9996	2.4594	1.5280	3.9515	2.1409		2.5404	3.4555	2.7203	1.0956	1.0963	1.0967	3.4850	2.7867	2.8200
C7	2.9996	2.4594	1.5280	3.9515	2.1409	2.5404		2.7203	3.4555	3.4850	2.7867	2.8200	1.0956	1.0963	1.0967
H8	1.0989	2.0992	2.7436	1.7795	3.6857	3.4555	2.7203		1.7873	3.9636	3.1488	4.3648	2.8301	2.3015	3.7819
H9	1.0989	2.0992	2.7436	1.7795	3.6857	2.7203	3.4555	1.7873		2.8301	2.3015	3.7819	3.9636	3.1488	4.3648
H10	3.2313	2.6477	2.1646	3.9808	2.5000	1.0956	3.4850	3.9636	2.8301		1.7807	1.7795	4.3083	3.7819	3.8228
H11	2.8553	2.8520	2.1877	3.8624	3.0706	1.0963	2.7867	3.1488	2.3015	1.7807		1.7694	3.7819	2.5838	3.1616
H12	4.0363	3.3871	2.1640	5.0142	2.4437	1.0967	2.8200	4.3648	3.7819	1.7795	1.7694		3.8228	3.1616	2.6569
H13	3.2313	2.6477	2.1646	3.9808	2.5000	3.4850	1.0956	2.8301	3.9636	4.3083	3.7819	3.8228		1.7807	1.7795
H14	2.8553	2.8520	2.1877	3.8624	3.0706	2.7867	1.0963	2.3015	3.1488	3.7819	2.5838	3.1616	1.7807		1.7694
H15	4.0363	3.3871	2.1640	5.0142	2.4437	2.8200	1.0967	3.7819	4.3648	3.8228	3.1616	2.6569	1.7795	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	53.328	H2	C1	H3	32.111
H2	C1	H4	105.861	H2	C1	O5	18.257
H3	C1	H4	137.972	H3	C1	O5	13.854
H4	C1	O5	124.119	O5	C14	C6	42.533
O5	C14	C10	41.176	O5	C14	H15	52.682
C6	C14	C10	8.094	C6	C14	H15	72.630
H7	C6	H8	51.229	H7	C6	H9	82.043
H7	C6	C14	23.161	H8	C6	H9	30.814
H8	C6	C14	41.565	H9	C6	C14	69.736
C10	C14	H15	77.836	H11	C10	H12	59.602
H11	C10	H13	61.040	H11	C10	C14	36.711
H12	C10	H13	62.355	H12	C10	C14	56.272
H13	C10	C14	24.329

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

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

States and conformations

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