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	hartrees
Energy at 0K	-233.534627
Energy at 298.15K	-233.545571
HF Energy	-233.534627
Nuclear repulsion energy	196.408842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3025	58.77
2	A	3075	3022	20.87
3	A	3074	3022	6.36
4	A	3067	3014	93.69
5	A	3059	3006	0.04
6	A	3004	2952	17.90
7	A	2999	2948	91.95
8	A	2992	2941	18.62
9	A	2985	2933	7.48
10	A	2943	2892	68.99
11	A	1489	1463	13.39
12	A	1484	1458	3.91
13	A	1475	1450	1.61
14	A	1473	1448	6.37
15	A	1460	1435	0.07
16	A	1457	1432	2.77
17	A	1442	1417	0.62
18	A	1387	1363	18.81
19	A	1369	1345	18.26
20	A	1363	1340	3.20
21	A	1330	1307	6.28
22	A	1199	1179	4.07
23	A	1155	1135	19.71
24	A	1148	1129	1.77
25	A	1148	1128	109.67
26	A	1109	1090	18.59
27	A	1028	1010	57.77
28	A	915	899	0.35
29	A	899	884	0.00
30	A	883	868	20.12
31	A	758	745	11.97
32	A	540	531	1.80
33	A	410	403	8.95
34	A	365	358	1.17
35	A	305	300	0.74
36	A	245	241	2.03
37	A	239	235	0.03
38	A	173	170	1.91
39	A	34	34	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.000	0.413
H2	1.585	-0.897	1.041
H3	2.749	-0.001	0.026
H4	1.586	0.898	1.040
O5	0.874	-0.000	-0.730
C6	-1.014	-1.275	0.249
H7	-2.112	-1.324	0.243
H8	-0.625	-2.167	-0.259
H9	-0.689	-1.298	1.298
C10	-1.013	1.275	0.248
H11	-2.111	1.325	0.243
H12	-0.688	1.299	1.298
H13	-0.624	2.167	-0.260
C14	-0.546	0.000	-0.468
H15	-0.968	0.000	-1.484

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1033	1.0964	1.1033	1.4238	3.0240	4.0606	3.2655	2.8788	3.0236	4.0604	2.8786	3.2649	2.4350	3.2934
H2	1.1033		1.7857	1.7943	2.1078	2.7427	3.8053	2.8613	2.3230	3.4777	4.3850	3.1705	3.9945	2.7609	3.7012
H3	1.0964	1.7857		1.7857	2.0216	3.9790	5.0424	4.0199	3.8887	3.9791	5.0424	3.8889	4.0199	3.3325	4.0128
H4	1.1033	1.7943	1.7857		2.1078	3.4787	4.3859	3.9958	3.1719	2.7425	3.8054	2.3234	2.8603	2.7612	3.7011
O5	1.4238	2.1078	2.0216	2.1078		2.4791	3.4078	2.6765	2.8705	2.4791	3.4079	2.8706	2.6765	1.4445	1.9912
C6	3.0240	2.7427	3.9790	3.4787	2.4791		1.0990	1.0979	1.0990	2.5503	2.8217	2.7982	3.5014	1.5355	2.1518
H7	4.0606	3.8053	5.0424	4.3859	3.4078	1.0990		1.7819	1.7713	2.8216	2.6482	3.1644	3.8280	2.1699	2.4584
H8	3.2655	2.8613	4.0199	3.9958	2.6765	1.0979	1.7819		1.7847	3.5014	3.8280	3.8001	4.3345	2.1787	2.5130
H9	2.8788	2.3230	3.8887	3.1719	2.8705	1.0990	1.7713	1.7847		2.7983	3.1646	2.5968	3.8002	2.1968	3.0831
C10	3.0236	3.4777	3.9791	2.7425	2.4791	2.5503	2.8216	3.5014	2.7983		1.0990	1.0990	1.0979	1.5355	2.1518
H11	4.0604	4.3850	5.0424	3.8054	3.4079	2.8217	2.6482	3.8280	3.1646	1.0990		1.7713	1.7819	2.1699	2.4583
H12	2.8786	3.1705	3.8889	2.3234	2.8706	2.7982	3.1644	3.8001	2.5968	1.0990	1.7713		1.7847	2.1968	3.0831
H13	3.2649	3.9945	4.0199	2.8603	2.6765	3.5014	3.8280	4.3345	3.8002	1.0979	1.7819	1.7847		2.1787	2.5130
C14	2.4350	2.7609	3.3325	2.7612	1.4445	1.5355	2.1699	2.1787	2.1968	1.5355	2.1699	2.1968	2.1787		1.1001
H15	3.2934	3.7012	4.0128	3.7011	1.9912	2.1518	2.4584	2.5130	3.0831	2.1518	2.4583	3.0831	2.5130	1.1001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.508	H2	C1	H3	108.327
H2	C1	H4	108.728	H2	C1	O5	112.572
H3	C1	H4	108.327	H3	C1	O5	106.132
H4	C1	O5	112.570	O5	C14	C6	113.091
O5	C14	C10	113.096	O5	C14	H15	101.868
C6	C14	C10	112.507	C6	C14	H15	107.717
H7	C6	H8	108.318	H7	C6	H9	107.262
H7	C6	C14	109.949	H8	C6	H9	108.599
H8	C6	C14	110.571	H9	C6	C14	112.015
C10	C14	H15	107.717	H11	C10	H12	107.262
H11	C10	H13	108.317	H11	C10	C14	109.947
H12	C10	H13	108.600	H12	C10	C14	112.015
H13	C10	C14	110.572

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

using model chemistry: B97D3/6-31+G**

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	-0.276
2	H	0.132
3	H	0.152
4	H	0.132
5	O	-0.294
6	C	-0.523
7	H	0.152
8	H	0.167
9	H	0.148
10	C	-0.523
11	H	0.152
12	H	0.148
13	H	0.167
14	C	0.129
15	H	0.137

	x	y	z	Total
	-0.700	0.001	1.256	1.438
CHELPG
AIM
ESP

	x	y	z
x	8.952	0.000	0.168
y	0.000	8.213	0.000
z	0.168	0.000	7.430

<r²>	135.859
(<r²>)^1/2	11.656

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

using model chemistry: B97D3/6-31+G**

States and conformations

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