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	hartrees
Energy at 0K	-232.245653
Energy at 298.15K	-232.256683
HF Energy	-232.245653
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3032	44.12
2	A	3080	3028	18.58
3	A	3075	3023	48.57
4	A	3068	3016	49.48
5	A	3064	3012	0.04
6	A	3015	2964	10.52
7	A	3003	2952	13.02
8	A	3000	2949	66.65
9	A	2990	2939	26.04
10	A	2948	2898	47.90
11	A	1555	1528	18.80
12	A	1544	1518	2.07
13	A	1535	1509	1.27
14	A	1535	1509	8.32
15	A	1520	1494	0.13
16	A	1516	1490	4.03
17	A	1472	1447	0.75
18	A	1424	1400	9.82
19	A	1410	1386	12.55
20	A	1360	1337	9.91
21	A	1358	1335	7.93
22	A	1203	1182	1.57
23	A	1174	1154	44.96
24	A	1152	1133	48.90
25	A	1135	1116	0.06
26	A	1117	1098	21.34
27	A	990	973	58.69
28	A	955	938	2.51
29	A	917	902	0.35
30	A	862	848	6.64
31	A	741	729	5.78
32	A	535	525	2.80
33	A	386	380	10.08
34	A	367	361	1.81
35	A	299	294	0.91
36	A	248	244	1.99
37	A	240	236	0.06
38	A	185	181	1.98
39	A	71	70	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-0.000	0.436
H2	1.578	-0.895	1.063
H3	2.760	-0.000	0.062
H4	1.578	0.896	1.062
O5	0.890	-0.000	-0.766
C6	-1.019	-1.275	0.257
H7	-2.118	-1.333	0.252
H8	-0.611	-2.162	-0.247
H9	-0.682	-1.270	1.304
C10	-1.019	1.275	0.257
H11	-2.118	1.333	0.252
H12	-0.682	1.271	1.304
H13	-0.611	2.162	-0.247
C14	-0.561	0.000	-0.480
H15	-0.994	0.000	-1.492

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1036	1.0974	1.1036	1.4654	3.0349	4.0752	3.2582	2.8601	3.0347	4.0751	2.8600	3.2579	2.4663	3.3357
H2	1.1036		1.7896	1.7913	2.1493	2.7458	3.8089	2.8480	2.3035	3.4794	4.3910	3.1394	3.9817	2.7854	3.7337
H3	1.0974	1.7896		1.7896	2.0449	3.9938	5.0606	4.0169	3.8740	3.9938	5.0607	3.8741	4.0169	3.3654	4.0627
H4	1.1036	1.7913	1.7896		2.1493	3.4800	4.3915	3.9823	3.1401	2.7458	3.8090	2.3037	2.8475	2.7856	3.7337
O5	1.4654	2.1493	2.0449	2.1493		2.5140	3.4443	2.6832	2.8933	2.5140	3.4443	2.8934	2.6832	1.4794	2.0190
C6	3.0349	2.7458	3.9938	3.4800	2.5140		1.1001	1.0986	1.0998	2.5507	2.8302	2.7732	3.4982	1.5427	2.1644
H7	4.0752	3.8089	5.0606	4.3915	3.4443	1.1001		1.7910	1.7809	2.8301	2.6657	3.1535	3.8387	2.1763	2.4659
H8	3.2582	2.8480	4.0169	3.9823	2.6832	1.0986	1.7910		1.7899	3.4982	3.8387	3.7673	4.3246	2.1755	2.5244
H9	2.8601	2.3035	3.8740	3.1401	2.8933	1.0998	1.7809	1.7899		2.7732	3.1537	2.5410	3.7673	2.1936	3.0864
C10	3.0347	3.4794	3.9938	2.7458	2.5140	2.5507	2.8301	3.4982	2.7732		1.1001	1.0998	1.0986	1.5427	2.1644
H11	4.0751	4.3910	5.0607	3.8090	3.4443	2.8302	2.6657	3.8387	3.1537	1.1001		1.7809	1.7910	2.1763	2.4659
H12	2.8600	3.1394	3.8741	2.3037	2.8934	2.7732	3.1535	3.7673	2.5410	1.0998	1.7809		1.7899	2.1936	3.0864
H13	3.2579	3.9817	4.0169	2.8475	2.6832	3.4982	3.8387	4.3246	3.7673	1.0986	1.7910	1.7899		2.1755	2.5244
C14	2.4663	2.7854	3.3654	2.7856	1.4794	1.5427	2.1763	2.1755	2.1936	1.5427	2.1763	2.1936	2.1755		1.1000
H15	3.3357	3.7337	4.0627	3.7337	2.0190	2.1644	2.4659	2.5244	3.0864	2.1644	2.4659	3.0864	2.5244	1.1000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.601	H2	C1	H3	107.946
H2	C1	H4	107.661	H2	C1	O5	113.559
H3	C1	H4	107.946	H3	C1	O5	105.901
H4	C1	O5	113.557	O5	C14	C6	113.143
O5	C14	C10	113.150	O5	C14	H15	102.699
C6	C14	C10	111.318	C6	C14	H15	107.958
H7	C6	H8	108.796	H7	C6	H9	107.752
H7	C6	C14	110.142	H8	C6	H9	108.793
H8	C6	C14	109.827	H9	C6	C14	111.464
C10	C14	H15	107.958	H11	C10	H12	107.752
H11	C10	H13	108.795	H11	C10	C14	110.141
H12	C10	H13	108.793	H12	C10	C14	111.465
H13	C10	C14	109.828

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

using model chemistry: B97D3/3-21G

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	-0.351
2	H	0.182
3	H	0.211
4	H	0.182
5	O	-0.460
6	C	-0.586
7	H	0.195
8	H	0.210
9	H	0.194
10	C	-0.586
11	H	0.195
12	H	0.194
13	H	0.210
14	C	-0.006
15	H	0.216

	x	y	z	Total
	-0.610	0.000	1.334	1.467
CHELPG
AIM
ESP

	x	y	z
x	7.689	0.000	0.302
y	0.000	6.529	0.000
z	0.302	0.000	6.035

<r²>	136.643
(<r²>)^1/2	11.689

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

using model chemistry: B97D3/3-21G

States and conformations

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