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	hartrees
Energy at 0K	-233.339377
Energy at 298.15K	-233.350396
Nuclear repulsion energy	196.485009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3022	30.46
2	A	3072	3021	15.64
3	A	3065	3014	31.87
4	A	3061	3011	60.07
5	A	3056	3006	0.10
6	A	2990	2940	18.49
7	A	2986	2937	46.57
8	A	2984	2935	12.91
9	A	2973	2924	38.30
10	A	2927	2879	56.35
11	A	1497	1473	12.76
12	A	1490	1465	4.57
13	A	1481	1457	1.44
14	A	1479	1454	5.50
15	A	1465	1441	0.23
16	A	1460	1436	1.81
17	A	1446	1423	0.40
18	A	1386	1363	17.67
19	A	1369	1346	19.01
20	A	1364	1342	2.09
21	A	1329	1307	6.14
22	A	1199	1180	5.84
23	A	1165	1146	135.61
24	A	1155	1136	8.56
25	A	1148	1129	0.66
26	A	1119	1100	16.64
27	A	1046	1028	34.81
28	A	915	900	0.25
29	A	897	883	0.32
30	A	896	881	13.52
31	A	770	758	7.81
32	A	536	528	2.09
33	A	403	396	8.81
34	A	356	350	1.24
35	A	300	295	0.50
36	A	255	251	1.36
37	A	250	246	0.06
38	A	186	183	1.53
39	A	70	69	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.714	-0.000	0.412
H2	1.581	-0.899	1.049
H3	2.747	-0.001	0.027
H4	1.582	0.900	1.047
O5	0.873	-0.000	-0.730
C6	-1.011	-1.276	0.248
H7	-2.113	-1.328	0.250
H8	-0.623	-2.170	-0.269
H9	-0.678	-1.308	1.300
C10	-1.010	1.276	0.247
H11	-2.113	1.329	0.250
H12	-0.677	1.308	1.299
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	1.4188	3.0132	4.0543	3.2611	2.8670	3.0129	4.0541	2.8667	3.2604	2.4207	3.2875
H2	1.1095		1.7913	1.7983	2.1151	2.7386	3.8036	2.8651	2.3089	3.4762	4.3863	3.1672	4.0006	2.7580	3.7065
H3	1.1018	1.7913		1.7913	2.0216	3.9741	5.0428	4.0187	3.8800	3.9741	5.0428	3.8801	4.0187	3.3254	4.0135
H4	1.1095	1.7983	1.7913		2.1151	3.4773	4.3872	4.0018	3.1686	2.7385	3.8036	2.3092	2.8641	2.7583	3.7065
O5	1.4188	2.1151	2.0216	2.1151		2.4759	3.4115	2.6753	2.8696	2.4760	3.4116	2.8697	2.6754	1.4391	1.9920
C6	3.0132	2.7386	3.9741	3.4773	2.4759		1.1036	1.1028	1.1041	2.5515	2.8276	2.8095	3.5055	1.5349	2.1520
H7	4.0543	3.8036	5.0428	4.3872	3.4115	1.1036		1.7883	1.7784	2.8276	2.6562	3.1796	3.8373	2.1782	2.4656
H8	3.2611	2.8651	4.0187	4.0018	2.6753	1.1028	1.7883		1.7904	3.5055	3.8373	3.8154	4.3396	2.1802	2.5117
H9	2.8670	2.3089	3.8800	3.1686	2.8696	1.1041	1.7784	1.7904		2.8095	3.1798	2.6158	3.8154	2.2013	3.0906
C10	3.0129	3.4762	3.9741	2.7385	2.4760	2.5515	2.8276	3.5055	2.8095		1.1036	1.1041	1.1028	1.5349	2.1520
H11	4.0541	4.3863	5.0428	3.8036	3.4116	2.8276	2.6562	3.8373	3.1798	1.1036		1.7784	1.7883	2.1781	2.4655
H12	2.8667	3.1672	3.8801	2.3092	2.8697	2.8095	3.1796	3.8154	2.6158	1.1041	1.7784		1.7904	2.2013	3.0906
H13	3.2604	4.0006	4.0187	2.8641	2.6754	3.5055	3.8373	4.3396	3.8154	1.1028	1.7883	1.7904		2.1802	2.5118
C14	2.4207	2.7580	3.3254	2.7583	1.4391	1.5349	2.1782	2.1802	2.2013	1.5349	2.1781	2.2013	2.1802		1.1059
H15	3.2875	3.7065	4.0135	3.7065	1.9920	2.1520	2.4656	2.5117	3.0906	2.1520	2.4655	3.0906	2.5118	1.1059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.781	H2	C1	H3	108.203
H2	C1	H4	108.275	H2	C1	O5	112.992
H3	C1	H4	108.204	H3	C1	O5	105.961
H4	C1	O5	112.991	O5	C14	C6	112.679
O5	C14	C10	112.683	O5	C14	H15	102.224
C6	C14	C10	112.434	C6	C14	H15	108.053
H7	C6	H8	108.290	H7	C6	H9	107.326
H7	C6	C14	110.210	H8	C6	H9	108.445
H8	C6	C14	110.422	H9	C6	C14	112.021
C10	C14	H15	108.053	H11	C10	H12	107.326
H11	C10	H13	108.289	H11	C10	C14	110.209
H12	C10	H13	108.445	H12	C10	C14	112.021
H13	C10	C14	110.423

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

using model chemistry: PBEPBEultrafine/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
	-0.577	0.001	1.077	1.221
CHELPG
AIM
ESP

	x	y	z
x	8.031	0.000	0.262
y	0.000	7.104	0.000
z	0.262	0.000	6.483

<r²>	135.156
(<r²>)^1/2	11.626

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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