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	hartrees
Energy at 0K	-232.167291
Energy at 298.15K	-232.178745
Nuclear repulsion energy	198.867180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2945	68.24
2	A	3248	2941	19.85
3	A	3245	2938	21.19
4	A	3242	2936	119.72
5	A	3232	2926	3.21
6	A	3204	2901	80.96
7	A	3191	2889	8.47
8	A	3175	2875	21.27
9	A	3167	2868	13.03
10	A	3151	2853	41.43
11	A	1638	1484	8.06
12	A	1634	1480	2.07
13	A	1629	1475	2.52
14	A	1618	1465	3.20
15	A	1607	1456	0.06
16	A	1604	1452	2.23
17	A	1602	1450	0.29
18	A	1547	1401	22.55
19	A	1529	1385	16.60
20	A	1521	1378	0.90
21	A	1483	1343	3.80
22	A	1361	1232	114.78
23	A	1323	1198	91.87
24	A	1286	1164	5.10
25	A	1280	1159	5.86
26	A	1222	1106	17.57
27	A	1168	1058	38.91
28	A	1006	911	0.11
29	A	1000	906	18.59
30	A	989	896	0.00
31	A	838	759	6.96
32	A	590	535	2.05
33	A	444	402	9.56
34	A	390	353	1.15
35	A	324	293	0.79
36	A	280	253	0.02
37	A	278	252	1.55
38	A	189	171	2.30
39	A	56	50	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-0.000	0.391
H2	1.600	-0.882	1.017
H3	2.725	-0.002	-0.008
H4	1.602	0.883	1.015
O5	0.853	-0.001	-0.698
C6	-1.009	-1.268	0.245
H7	-2.093	-1.318	0.222
H8	-0.616	-2.147	-0.256
H9	-0.702	-1.299	1.286
C10	-1.007	1.269	0.244
H11	-2.092	1.320	0.221
H12	-0.700	1.300	1.285
H13	-0.614	2.147	-0.257
C14	-0.532	-0.000	-0.461
H15	-0.955	-0.000	-1.460

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0877	1.0832	1.0877	1.3906	3.0105	4.0359	3.2365	2.8882	3.0099	4.0355	2.8877	3.2355	2.4054	3.2515
H2	1.0877		1.7580	1.7651	2.0679	2.7483	3.8032	2.8521	2.3549	3.4677	4.3718	3.1823	3.9627	2.7400	3.6669
H3	1.0832	1.7580		1.7580	1.9949	3.9505	4.9998	3.9781	3.8856	3.9506	4.9999	3.8858	3.9782	3.2878	3.9562
H4	1.0877	1.7651	1.7580		2.0679	3.4695	4.3734	3.9646	3.1848	2.7480	3.8032	2.3554	2.8505	2.7404	3.6668
O5	1.3906	2.0679	1.9949	2.0679		2.4413	3.3556	2.6381	2.8349	2.4414	3.3556	2.8350	2.6382	1.4048	1.9623
C6	3.0105	2.7483	3.9505	3.4695	2.4413		1.0860	1.0851	1.0859	2.5376	2.8057	2.7884	3.4750	1.5276	2.1253
H7	4.0359	3.8032	4.9998	4.3734	3.3556	1.0860		1.7605	1.7516	2.8056	2.6373	3.1501	3.7982	2.1542	2.4208
H8	3.2365	2.8521	3.9781	3.9646	2.6381	1.0851	1.7605		1.7618	3.4750	3.7982	3.7773	4.2947	2.1586	2.4849
H9	2.8882	2.3549	3.8856	3.1848	2.8349	1.0859	1.7516	1.7618		2.7885	3.1503	2.5995	3.7773	2.1833	3.0481
C10	3.0099	3.4677	3.9506	2.7480	2.4414	2.5376	2.8056	3.4750	2.7885		1.0860	1.0859	1.0851	1.5276	2.1253
H11	4.0355	4.3718	4.9999	3.8032	3.3556	2.8057	2.6373	3.7982	3.1503	1.0860		1.7516	1.7605	2.1542	2.4207
H12	2.8877	3.1823	3.8858	2.3554	2.8350	2.7884	3.1501	3.7773	2.5995	1.0859	1.7516		1.7618	2.1833	3.0481
H13	3.2355	3.9627	3.9782	2.8505	2.6382	3.4750	3.7982	4.2947	3.7773	1.0851	1.7605	1.7618		2.1586	2.4850
C14	2.4054	2.7400	3.2878	2.7404	1.4048	1.5276	2.1542	2.1586	2.1833	1.5276	2.1542	2.1833	2.1586		1.0854
H15	3.2515	3.6669	3.9562	3.6668	1.9623	2.1253	2.4208	2.4849	3.0481	2.1253	2.4207	3.0481	2.4850	1.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	118.745	H2	C1	H3	108.152
H2	C1	H4	108.458	H2	C1	O5	112.532
H3	C1	H4	108.153	H3	C1	O5	106.834
H4	C1	O5	112.530	O5	C14	C6	112.652
O5	C14	C10	112.657	O5	C14	H15	103.257
C6	C14	C10	112.316	C6	C14	H15	107.649
H7	C6	H8	108.368	H7	C6	H9	107.510
H7	C6	C14	109.874	H8	C6	H9	108.490
H8	C6	C14	110.271	H9	C6	C14	112.211
C10	C14	H15	107.649	H11	C10	H12	107.511
H11	C10	H13	108.368	H11	C10	C14	109.872
H12	C10	H13	108.490	H12	C10	C14	112.211
H13	C10	C14	110.273

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

using model chemistry: HF/6-31G(2df,p)

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	-0.178
2	H	0.117
3	H	0.146
4	H	0.117
5	O	-0.465
6	C	-0.438
7	H	0.135
8	H	0.145
9	H	0.131
10	C	-0.438
11	H	0.135
12	H	0.131
13	H	0.145
14	C	0.194
15	H	0.123

	x	y	z	Total
	-0.551	0.001	1.143	1.269
CHELPG
AIM
ESP

	x	y	z
x	7.496	0.000	0.184
y	0.000	6.830	-0.000
z	0.184	-0.000	6.243

<r²>	133.383
(<r²>)^1/2	11.549

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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