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	hartrees
Energy at 0K	-233.339374
Energy at 298.15K	-233.350340
Nuclear repulsion energy	196.486437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3029	30.38
2	A	3072	3028	15.48
3	A	3065	3021	31.51
4	A	3061	3017	60.48
5	A	3056	3012	0.18
6	A	2990	2947	17.74
7	A	2986	2943	46.85
8	A	2984	2941	13.57
9	A	2973	2931	38.07
10	A	2927	2885	56.31
11	A	1496	1474	13.88
12	A	1490	1469	3.12
13	A	1480	1459	1.30
14	A	1479	1458	5.69
15	A	1464	1443	0.16
16	A	1459	1438	2.06
17	A	1444	1423	0.31
18	A	1386	1366	17.58
19	A	1368	1349	18.78
20	A	1364	1344	2.18
21	A	1328	1309	6.39
22	A	1199	1181	4.46
23	A	1165	1148	139.72
24	A	1153	1137	6.33
25	A	1147	1131	0.83
26	A	1118	1102	16.44
27	A	1046	1031	34.62
28	A	914	901	0.20
29	A	896	883	0.52
30	A	895	883	13.22
31	A	770	759	7.85
32	A	536	529	2.07
33	A	404	398	8.64
34	A	355	350	1.22
35	A	302	298	0.53
36	A	252	248	1.52
37	A	240	237	0.07
38	A	180	177	1.37
39	A	56	55	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.000	0.412
H2	1.579	-0.899	1.049
H3	2.747	-0.001	0.028
H4	1.581	0.900	1.047
O5	0.873	-0.001	-0.731
C6	-1.011	-1.275	0.247
H7	-2.113	-1.327	0.250
H8	-0.624	-2.170	-0.269
H9	-0.678	-1.308	1.300
C10	-1.010	1.276	0.247
H11	-2.112	1.328	0.249
H12	-0.678	1.309	1.300
H13	-0.622	2.170	-0.269
C14	-0.542	0.000	-0.466
H15	-0.971	0.000	-1.485

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1095	1.1018	1.1095	1.4187	3.0131	4.0540	3.2613	2.8673	3.0126	4.0537	2.8670	3.2603	2.4202	3.2872
H2	1.1095		1.7914	1.7984	2.1148	2.7377	3.8026	2.8648	2.3083	3.4754	4.3852	3.1670	4.0000	2.7569	3.7056
H3	1.1018	1.7914		1.7914	2.0217	3.9740	5.0426	4.0190	3.8802	3.9740	5.0426	3.8804	4.0188	3.3252	4.0137
H4	1.1095	1.7984	1.7914		2.1147	3.4768	4.3863	4.0017	3.1689	2.7374	3.8026	2.3089	2.8632	2.7572	3.7055
O5	1.4187	2.1148	2.0217	2.1147		2.4762	3.4116	2.6757	2.8703	2.4763	3.4116	2.8706	2.6757	1.4391	1.9920
C6	3.0131	2.7377	3.9740	3.4768	2.4762		1.1036	1.1028	1.1041	2.5515	2.8273	2.8100	3.5056	1.5350	2.1518
H7	4.0540	3.8026	5.0426	4.3863	3.4116	1.1036		1.7884	1.7783	2.8271	2.6552	3.1795	3.8368	2.1780	2.4651
H8	3.2613	2.8648	4.0190	4.0017	2.6757	1.1028	1.7884		1.7904	3.5056	3.8368	3.8160	4.3397	2.1803	2.5115
H9	2.8673	2.3083	3.8802	3.1689	2.8703	1.1041	1.7783	1.7904		2.8101	3.1800	2.6169	3.8161	2.2017	3.0907
C10	3.0126	3.4754	3.9740	2.7374	2.4763	2.5515	2.8271	3.5056	2.8101		1.1036	1.1041	1.1028	1.5350	2.1518
H11	4.0537	4.3852	5.0426	3.8026	3.4116	2.8273	2.6552	3.8368	3.1800	1.1036		1.7783	1.7884	2.1780	2.4649
H12	2.8670	3.1670	3.8804	2.3089	2.8706	2.8100	3.1795	3.8160	2.6169	1.1041	1.7783		1.7904	2.2017	3.0907
H13	3.2603	4.0000	4.0188	2.8632	2.6757	3.5056	3.8368	4.3397	3.8161	1.1028	1.7884	1.7904		2.1803	2.5117
C14	2.4202	2.7569	3.3252	2.7572	1.4391	1.5350	2.1780	2.1803	2.2017	1.5350	2.1780	2.2017	2.1803		1.1059
H15	3.2872	3.7056	4.0137	3.7055	1.9920	2.1518	2.4651	2.5115	3.0907	2.1518	2.4649	3.0907	2.5117	1.1059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.745	H2	C1	H3	108.216
H2	C1	H4	108.291	H2	C1	O5	112.968
H3	C1	H4	108.217	H3	C1	O5	105.970
H4	C1	O5	112.966	O5	C14	C6	112.693
O5	C14	C10	112.698	O5	C14	H15	102.231
C6	C14	C10	112.430	C6	C14	H15	108.036
H7	C6	H8	108.297	H7	C6	H9	107.312
H7	C6	C14	110.195	H8	C6	H9	108.441
H8	C6	C14	110.422	H9	C6	C14	112.047
C10	C14	H15	108.035	H11	C10	H12	107.312
H11	C10	H13	108.296	H11	C10	C14	110.193
H12	C10	H13	108.441	H12	C10	C14	112.048
H13	C10	C14	110.423

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.260
2	H	0.141
3	H	0.168
4	H	0.141
5	O	-0.418
6	C	-0.501
7	H	0.158
8	H	0.170
9	H	0.157
10	C	-0.501
11	H	0.158
12	H	0.157
13	H	0.170
14	C	0.113
15	H	0.148

	x	y	z	Total
	-0.578	0.001	1.077	1.222
CHELPG
AIM
ESP

	x	y	z
x	8.031	0.000	0.262
y	0.000	7.105	0.000
z	0.262	0.000	6.483

<r²>	135.151
(<r²>)^1/2	11.625

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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