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	hartrees
Energy at 0K	-233.663540
Energy at 298.15K	-233.674619
Nuclear repulsion energy	196.789426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3022	38.80
2	A	3113	3020	15.94
3	A	3110	3017	15.23
4	A	3106	3013	77.52
5	A	3099	3006	0.01
6	A	3039	2948	15.93
7	A	3036	2945	84.19
8	A	3035	2944	14.43
9	A	3027	2936	0.29
10	A	2982	2892	51.98
11	A	1487	1443	9.75
12	A	1481	1436	4.56
13	A	1469	1424	4.84
14	A	1468	1424	2.00
15	A	1454	1411	0.01
16	A	1451	1408	1.27
17	A	1447	1404	1.11
18	A	1398	1356	17.91
19	A	1382	1341	0.11
20	A	1380	1339	18.95
21	A	1348	1308	4.48
22	A	1218	1182	20.61
23	A	1187	1151	140.16
24	A	1168	1133	4.56
25	A	1157	1122	2.52
26	A	1136	1102	16.71
27	A	1062	1030	36.07
28	A	929	901	0.08
29	A	914	886	14.91
30	A	912	885	0.06
31	A	782	758	8.98
32	A	550	534	1.69
33	A	414	401	9.09
34	A	364	353	1.01
35	A	302	293	0.68
36	A	250	243	0.04
37	A	245	237	1.47
38	A	179	174	1.73
39	A	56	55	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.000	0.404
H2	1.597	-0.896	1.042
H3	2.750	-0.002	0.012
H4	1.598	0.898	1.040
O5	0.867	-0.001	-0.721
C6	-1.013	-1.273	0.246
H7	-2.114	-1.327	0.240
H8	-0.621	-2.166	-0.266
H9	-0.690	-1.308	1.300
C10	-1.012	1.274	0.246
H11	-2.113	1.330	0.238
H12	-0.690	1.309	1.300
H13	-0.618	2.166	-0.267
C14	-0.542	0.000	-0.461
H15	-0.967	0.000	-1.480

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1071	1.1001	1.1071	1.4133	3.0220	4.0631	3.2607	2.8872	3.0212	4.0627	2.8871	3.2585	2.4246	3.2836
H2	1.1071		1.7869	1.7937	2.1076	2.7547	3.8210	2.8711	2.3379	3.4856	4.4000	3.1867	3.9988	2.7638	3.7060
H3	1.1001	1.7869		1.7869	2.0207	3.9798	5.0470	4.0158	3.8993	3.9798	5.0471	3.9001	4.0148	3.3264	4.0053
H4	1.1071	1.7937	1.7869		2.1075	3.4878	4.4014	4.0020	3.1893	2.7541	3.8211	2.3391	2.8679	2.7642	3.7058
O5	1.4133	2.1076	2.0207	2.1075		2.4682	3.4014	2.6659	2.8668	2.4683	3.4013	2.8675	2.6656	1.4331	1.9849
C6	3.0220	2.7547	3.9798	3.4878	2.4682		1.1021	1.1013	1.1026	2.5479	2.8260	2.8077	3.4998	1.5313	2.1455
H7	4.0631	3.8210	5.0470	4.4014	3.4014	1.1021		1.7856	1.7756	2.8254	2.6570	3.1783	3.8336	2.1734	2.4561
H8	3.2607	2.8711	4.0158	4.0020	2.6659	1.1013	1.7856		1.7870	3.4999	3.8337	3.8118	4.3314	2.1758	2.5062
H9	2.8872	2.3379	3.8993	3.1893	2.8668	1.1026	1.7756	1.7870		2.8082	3.1800	2.6173	3.8119	2.1992	3.0845
C10	3.0212	3.4856	3.9798	2.7541	2.4683	2.5479	2.8254	3.4999	2.8082		1.1021	1.1026	1.1013	1.5314	2.1455
H11	4.0627	4.4000	5.0471	3.8211	3.4013	2.8260	2.6570	3.8337	3.1800	1.1021		1.7757	1.7856	2.1734	2.4556
H12	2.8871	3.1867	3.9001	2.3391	2.8675	2.8077	3.1783	3.8118	2.6173	1.1026	1.7757		1.7870	2.1992	3.0845
H13	3.2585	3.9988	4.0148	2.8679	2.6656	3.4998	3.8336	4.3314	3.8119	1.1013	1.7856	1.7870		2.1758	2.5067
C14	2.4246	2.7638	3.3264	2.7642	1.4331	1.5313	2.1734	2.1758	2.1992	1.5314	2.1734	2.1992	2.1758		1.1031
H15	3.2836	3.7060	4.0053	3.7058	1.9849	2.1455	2.4561	2.5062	3.0845	2.1455	2.4556	3.0845	2.5067	1.1031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.821	H2	C1	H3	108.110
H2	C1	H4	108.208	H2	C1	O5	112.924
H3	C1	H4	108.111	H3	C1	O5	106.355
H4	C1	O5	112.921	O5	C14	C6	112.690
O5	C14	C10	112.696	O5	C14	H15	102.217
C6	C14	C10	112.594	C6	C14	H15	107.948
H7	C6	H8	108.271	H7	C6	H9	107.299
H7	C6	C14	110.171	H8	C6	H9	108.354
H8	C6	C14	110.412	H9	C6	C14	112.200
C10	C14	H15	107.949	H11	C10	H12	107.300
H11	C10	H13	108.267	H11	C10	C14	110.170
H12	C10	H13	108.358	H12	C10	C14	112.202
H13	C10	C14	110.409

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

using model chemistry: B3LYP/cc-pVDZ

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	0.127
2	H	0.004
3	H	0.025
4	H	0.004
5	O	-0.318
6	C	0.004
7	H	0.016
8	H	0.022
9	H	0.017
10	C	0.004
11	H	0.016
12	H	0.017
13	H	0.022
14	C	0.045
15	H	-0.005

	x	y	z	Total
	-0.547	0.002	1.041	1.176
CHELPG
AIM
ESP

	x	y	z
x	8.223	0.000	0.280
y	0.000	7.408	0.001
z	0.280	0.001	6.707

<r²>	135.341
(<r²>)^1/2	11.634

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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