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	hartrees
Energy at 0K	-232.386324
Energy at 298.15K	-232.397412
Nuclear repulsion energy	195.281075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3013	35.82
2	A	3129	3010	15.14
3	A	3126	3007	22.19
4	A	3122	3003	63.67
5	A	3113	2995	0.02
6	A	3070	2954	8.97
7	A	3059	2943	73.48
8	A	3058	2942	10.17
9	A	3050	2934	3.90
10	A	3014	2899	37.31
11	A	1584	1524	17.15
12	A	1572	1512	2.46
13	A	1564	1505	1.96
14	A	1563	1503	9.74
15	A	1550	1491	0.00
16	A	1546	1488	4.01
17	A	1504	1447	0.69
18	A	1456	1401	10.26
19	A	1443	1388	13.52
20	A	1393	1340	10.13
21	A	1389	1337	8.47
22	A	1228	1181	1.66
23	A	1203	1157	74.41
24	A	1185	1140	30.42
25	A	1160	1116	0.33
26	A	1142	1099	21.55
27	A	1029	990	48.46
28	A	974	937	2.13
29	A	938	902	0.16
30	A	885	851	6.73
31	A	761	733	5.61
32	A	543	522	2.86
33	A	391	376	10.67
34	A	368	354	1.68
35	A	295	284	1.02
36	A	245	236	1.80
37	A	240	231	0.05
38	A	188	181	1.87
39	A	77	74	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.736	-0.000	0.425
H2	1.597	-0.890	1.053
H3	2.758	-0.001	0.038
H4	1.598	0.892	1.051
O5	0.880	-0.001	-0.754
C6	-1.020	-1.275	0.256
H7	-2.114	-1.329	0.262
H8	-0.623	-2.157	-0.256
H9	-0.674	-1.284	1.295
C10	-1.018	1.275	0.255
H11	-2.112	1.332	0.260
H12	-0.674	1.284	1.295
H13	-0.620	2.157	-0.256
C14	-0.562	0.000	-0.475
H15	-0.994	0.000	-1.481

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0982	1.0927	1.0982	1.4562	3.0405	4.0755	3.2683	2.8658	3.0398	4.0753	2.8660	3.2662	2.4677	3.3292
H2	1.0982		1.7798	1.7822	2.1372	2.7618	3.8190	2.8715	2.3174	3.4879	4.3959	3.1535	3.9895	2.7905	3.7317
H3	1.0927	1.7798		1.7798	2.0375	3.9921	5.0540	4.0208	3.8733	3.9919	5.0539	3.8742	4.0195	3.3592	4.0475
H4	1.0982	1.7822	1.7798		2.1372	3.4895	4.3967	3.9922	3.1552	2.7613	3.8190	2.3186	2.8685	2.7907	3.7314
O5	1.4562	2.1372	2.0375	2.1372		2.5004	3.4292	2.6758	2.8743	2.5005	3.4292	2.8751	2.6754	1.4692	2.0105
C6	3.0405	2.7618	3.9921	3.4895	2.5004		1.0953	1.0943	1.0955	2.5501	2.8263	2.7834	3.4928	1.5389	2.1550
H7	4.0755	3.8190	5.0540	4.3967	3.4292	1.0953		1.7814	1.7728	2.8256	2.6612	3.1576	3.8281	2.1718	2.4616
H8	3.2683	2.8715	4.0208	3.9922	2.6758	1.0943	1.7814		1.7806	3.4929	3.8283	3.7750	4.3146	2.1692	2.5087
H9	2.8658	2.3174	3.8733	3.1552	2.8743	1.0955	1.7728	1.7806		2.7840	3.1596	2.5681	3.7751	2.1897	3.0760
C10	3.0398	3.4879	3.9919	2.7613	2.5005	2.5501	2.8256	3.4929	2.7840		1.0953	1.0954	1.0943	1.5388	2.1550
H11	4.0753	4.3959	5.0539	3.8190	3.4292	2.8263	2.6612	3.8283	3.1596	1.0953		1.7728	1.7813	2.1717	2.4611
H12	2.8660	3.1535	3.8742	2.3186	2.8751	2.7834	3.1576	3.7750	2.5681	1.0954	1.7728		1.7807	2.1897	3.0760
H13	3.2662	3.9895	4.0195	2.8685	2.6754	3.4928	3.8281	4.3146	3.7751	1.0943	1.7813	1.7807		2.1692	2.5092
C14	2.4677	2.7905	3.3592	2.7907	1.4692	1.5389	2.1718	2.1692	2.1897	1.5388	2.1717	2.1897	2.1692		1.0953
H15	3.3292	3.7317	4.0475	3.7314	2.0105	2.1550	2.4616	2.5087	3.0760	2.1550	2.4611	3.0760	2.5092	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.024	H2	C1	H3	108.650
H2	C1	H4	108.466	H2	C1	O5	112.828
H3	C1	H4	108.651	H3	C1	O5	105.244
H4	C1	O5	112.825	O5	C14	C6	112.430
O5	C14	C10	112.438	O5	C14	H15	102.265
C6	C14	C10	111.904	C6	C14	H15	108.617
H7	C6	H8	108.891	H7	C6	H9	108.038
H7	C6	C14	109.922	H8	C6	H9	108.815
H8	C6	C14	109.786	H9	C6	C14	111.334
C10	C14	H15	108.620	H11	C10	H12	108.036
H11	C10	H13	108.884	H11	C10	C14	109.922
H12	C10	H13	108.822	H12	C10	C14	111.339
H13	C10	C14	109.783

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

using model chemistry: B3LYP/3-21G*

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	-0.321
2	H	0.175
3	H	0.204
4	H	0.175
5	O	-0.479
6	C	-0.567
7	H	0.188
8	H	0.203
9	H	0.186
10	C	-0.567
11	H	0.188
12	H	0.186
13	H	0.203
14	C	0.019
15	H	0.208

	x	y	z	Total
	-0.605	0.002	1.362	1.490
CHELPG
AIM
ESP

	x	y	z
x	7.475	0.000	0.291
y	0.000	6.358	0.000
z	0.291	0.000	5.903

<r²>	136.420
(<r²>)^1/2	11.680

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

using model chemistry: B3LYP/3-21G*

States and conformations

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