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	hartrees
Energy at 0K	-232.325419
Energy at 298.15K	-232.336599
Nuclear repulsion energy	196.368119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3020	26.88
2	A	3161	3018	12.09
3	A	3157	3014	28.50
4	A	3152	3009	47.69
5	A	3145	3002	0.11
6	A	3099	2958	8.69
7	A	3090	2949	69.17
8	A	3079	2939	9.42
9	A	3073	2934	1.96
10	A	3037	2899	35.50
11	A	1587	1515	18.94
12	A	1574	1502	3.55
13	A	1569	1498	3.53
14	A	1564	1493	12.87
15	A	1549	1479	0.01
16	A	1547	1477	4.72
17	A	1508	1440	0.23
18	A	1458	1392	15.41
19	A	1443	1378	21.34
20	A	1396	1333	9.52
21	A	1395	1331	6.47
22	A	1235	1179	2.19
23	A	1219	1164	103.63
24	A	1194	1140	16.08
25	A	1169	1116	0.17
26	A	1158	1105	23.11
27	A	1056	1008	35.03
28	A	978	933	2.08
29	A	949	906	0.11
30	A	910	869	6.42
31	A	783	748	5.65
32	A	547	522	3.32
33	A	397	379	10.95
34	A	371	355	1.99
35	A	303	289	0.99
36	A	258	247	1.97
37	A	248	236	0.09
38	A	189	181	1.96
39	A	75	72	4.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.715	-0.000	-0.426
H2	-1.569	-0.890	-1.051
H3	-2.741	-0.001	-0.053
H4	-1.570	0.891	-1.049
O5	-0.877	-0.000	0.754
C6	1.009	-1.266	-0.255
H7	2.102	-1.325	-0.256
H8	0.608	-2.150	0.248
H9	0.670	-1.266	-1.296
C10	1.008	1.266	-0.255
H11	2.101	1.324	-0.258
H12	0.667	1.268	-1.295
H13	0.609	2.150	0.250
C14	0.556	0.000	0.478
H15	0.991	0.000	1.482

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0972	1.0918	1.0972	1.4469	3.0088	4.0440	3.2360	2.8373	3.0084	4.0432	2.8352	3.2378	2.4442	3.3112
H2	1.0972		1.7777	1.7813	2.1273	2.7240	3.7811	2.8304	2.2838	3.4535	4.3592	3.1173	3.9599	2.7647	3.7097
H3	1.0918	1.7777		1.7777	2.0313	3.9632	5.0251	3.9907	3.8451	3.9632	5.0249	3.8431	3.9931	3.3397	4.0358
H4	1.0972	1.7813	1.7777		2.1272	3.4545	4.3613	3.9589	3.1196	2.7238	3.7804	2.2816	2.8323	2.7649	3.7096
O5	1.4469	2.1273	2.0313	2.1272		2.4853	3.4128	2.6610	2.8632	2.4854	3.4132	2.8620	2.6624	1.4592	2.0052
C6	3.0088	2.7240	3.9632	3.4545	2.4853		1.0946	1.0937	1.0949	2.5323	2.8109	2.7603	3.4765	1.5315	2.1501
H7	4.0440	3.7811	5.0251	4.3613	3.4128	1.0946		1.7800	1.7711	2.8123	2.6485	3.1402	3.8158	2.1642	2.4517
H8	3.2360	2.8304	3.9907	3.9589	2.6610	1.0937	1.7800		1.7806	3.4764	3.8153	3.7507	4.3004	2.1630	2.5088
H9	2.8373	2.2838	3.8451	3.1196	2.8632	1.0949	1.7711	1.7806		2.7590	3.1361	2.5340	3.7506	2.1827	3.0705
C10	3.0084	3.4535	3.9632	2.7238	2.4854	2.5323	2.8123	3.4764	2.7590		1.0946	1.0949	1.0937	1.5315	2.1501
H11	4.0432	4.3592	5.0249	3.7804	3.4132	2.8109	2.6485	3.8153	3.1361	1.0946		1.7711	1.7800	2.1641	2.4527
H12	2.8352	3.1173	3.8431	2.2816	2.8620	2.7603	3.1402	3.7507	2.5340	1.0949	1.7711		1.7806	2.1827	3.0706
H13	3.2378	3.9599	3.9931	2.8323	2.6624	3.4765	3.8158	4.3004	3.7506	1.0937	1.7800	1.7806		2.1630	2.5076
C14	2.4442	2.7647	3.3397	2.7649	1.4592	1.5315	2.1642	2.1630	2.1827	1.5315	2.1641	2.1827	2.1630		1.0948
H15	3.3112	3.7097	4.0358	3.7096	2.0052	2.1501	2.4517	2.5088	3.0705	2.1501	2.4527	3.0706	2.5076	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.503	H2	C1	H3	108.601
H2	C1	H4	108.527	H2	C1	O5	112.751
H3	C1	H4	108.602	H3	C1	O5	105.436
H4	C1	O5	112.749	O5	C14	C6	112.381
O5	C14	C10	112.389	O5	C14	H15	102.524
C6	C14	C10	111.527	C6	C14	H15	108.767
H7	C6	H8	108.868	H7	C6	H9	107.977
H7	C6	C14	109.877	H8	C6	H9	108.897
H8	C6	C14	109.838	H9	C6	C14	111.328
C10	C14	H15	108.764	H11	C10	H12	107.977
H11	C10	H13	108.867	H11	C10	C14	109.874
H12	C10	H13	108.897	H12	C10	C14	111.330
H13	C10	C14	109.839

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

using model chemistry: mPW1PW91/3-21G

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	-0.380
2	H	0.196
3	H	0.229
4	H	0.196
5	O	-0.493
6	C	-0.638
7	H	0.214
8	H	0.230
9	H	0.210
10	C	-0.638
11	H	0.214
12	H	0.210
13	H	0.230
14	C	-0.018
15	H	0.238

	x	y	z	Total
	0.635	0.001	-1.406	1.542
CHELPG
AIM
ESP

<r²>	134.677
(<r²>)^1/2	11.605

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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