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	hartrees
Energy at 0K	-233.554959
Energy at 298.15K	-233.565839
Nuclear repulsion energy	194.876484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3028	37.21
2	A	3040	3024	27.09
3	A	3038	3022	19.07
4	A	3030	3014	84.05
5	A	3022	3006	0.44
6	A	2973	2957	14.26
7	A	2969	2953	90.39
8	A	2967	2952	16.54
9	A	2959	2943	0.07
10	A	2919	2903	62.76
11	A	1478	1470	13.02
12	A	1472	1464	4.75
13	A	1464	1456	1.04
14	A	1463	1456	6.72
15	A	1452	1444	0.11
16	A	1446	1439	3.26
17	A	1428	1421	0.51
18	A	1376	1369	14.00
19	A	1359	1352	14.09
20	A	1349	1342	5.88
21	A	1319	1312	8.87
22	A	1185	1179	2.02
23	A	1143	1137	6.17
24	A	1132	1126	1.34
25	A	1127	1121	104.56
26	A	1093	1087	19.42
27	A	998	993	67.59
28	A	908	903	0.40
29	A	889	884	0.10
30	A	860	855	19.88
31	A	736	732	13.27
32	A	533	530	1.70
33	A	400	398	8.95
34	A	357	355	1.11
35	A	292	291	0.81
36	A	236	235	0.04
37	A	236	234	1.56
38	A	173	172	2.02
39	A	49	49	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.749	-0.000	0.413
H2	1.619	-0.900	1.044
H3	2.772	-0.002	0.008
H4	1.621	0.901	1.041
O5	0.879	-0.001	-0.731
C6	-1.026	-1.286	0.250
H7	-2.128	-1.331	0.254
H8	-0.648	-2.179	-0.274
H9	-0.691	-1.327	1.299
C10	-1.025	1.287	0.249
H11	-2.126	1.333	0.253
H12	-0.690	1.327	1.299
H13	-0.645	2.179	-0.274
C14	-0.555	0.000	-0.464
H15	-0.973	0.000	-1.486

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1064	1.0997	1.1064	1.4370	3.0631	4.1023	3.3112	2.9158	3.0623	4.1018	2.9155	3.3095	2.4659	3.3190
H2	1.1064		1.7911	1.8006	2.1224	2.7889	3.8537	2.9177	2.3635	3.5217	4.4318	3.2185	4.0424	2.7951	3.7321
H3	1.0997	1.7911		1.7911	2.0318	4.0163	5.0827	4.0637	3.9263	4.0163	5.0827	3.9269	4.0630	3.3603	4.0316
H4	1.1064	1.8006	1.7911		2.1223	3.5237	4.4333	4.0450	3.2210	2.7884	3.8537	2.3644	2.9150	2.7955	3.7318
O5	1.4370	2.1224	2.0318	2.1223		2.4981	3.4320	2.6986	2.8884	2.4982	3.4320	2.8890	2.6985	1.4586	2.0000
C6	3.0631	2.7889	4.0163	3.5237	2.4981		1.1029	1.1016	1.1026	2.5730	2.8410	2.8361	3.5250	1.5444	2.1605
H7	4.1023	3.8537	5.0827	4.4333	3.4320	1.1029		1.7855	1.7767	2.8406	2.6638	3.1972	3.8465	2.1818	2.4761
H8	3.3112	2.9177	4.0637	4.0450	2.6986	1.1016	1.7855		1.7894	3.5250	3.8466	3.8428	4.3577	2.1890	2.5143
H9	2.9158	2.3635	3.9263	3.2210	2.8884	1.1026	1.7767	1.7894		2.8364	3.1984	2.6539	3.8428	2.2112	3.0977
C10	3.0623	3.5217	4.0163	2.7884	2.4982	2.5730	2.8406	3.5250	2.8364		1.1029	1.1026	1.1016	1.5444	2.1604
H11	4.1018	4.4318	5.0827	3.8537	3.4320	2.8410	2.6638	3.8466	3.1984	1.1029		1.7767	1.7855	2.1818	2.4757
H12	2.9155	3.2185	3.9269	2.3644	2.8890	2.8361	3.1972	3.8428	2.6539	1.1026	1.7767		1.7895	2.2112	3.0977
H13	3.3095	4.0424	4.0630	2.9150	2.6985	3.5250	3.8465	4.3577	3.8428	1.1016	1.7855	1.7895		2.1891	2.5146
C14	2.4659	2.7951	3.3603	2.7955	1.4586	1.5444	2.1818	2.1890	2.2112	1.5444	2.1818	2.2112	2.1891		1.1034
H15	3.3190	3.7321	4.0316	3.7318	2.0000	2.1605	2.4761	2.5143	3.0977	2.1604	2.4757	3.0977	2.5146	1.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.770	H2	C1	H3	108.562
H2	C1	H4	108.924	H2	C1	O5	112.474
H3	C1	H4	108.562	H3	C1	O5	105.674
H4	C1	O5	112.471	O5	C14	C6	112.549
O5	C14	C10	112.557	O5	C14	H15	101.738
C6	C14	C10	112.814	C6	C14	H15	108.204
H7	C6	H8	108.185	H7	C6	H9	107.333
H7	C6	C14	109.884	H8	C6	H9	108.551
H8	C6	C14	110.528	H9	C6	C14	112.225
C10	C14	H15	108.205	H11	C10	H12	107.333
H11	C10	H13	108.181	H11	C10	C14	109.882
H12	C10	H13	108.553	H12	C10	C14	112.227
H13	C10	C14	110.530

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

using model chemistry: BLYP/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	-0.251
2	H	0.127
3	H	0.142
4	H	0.127
5	O	-0.306
6	C	-0.495
7	H	0.143
8	H	0.157
9	H	0.142
10	C	-0.495
11	H	0.143
12	H	0.142
13	H	0.157
14	C	0.145
15	H	0.123

	x	y	z	Total
	-0.700	0.002	1.272	1.452
CHELPG
AIM
ESP

<r²>	138.362
(<r²>)^1/2	11.763

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

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

States and conformations

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