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	hartrees
Energy at 0K	-233.626259
Energy at 298.15K	-233.637303
Nuclear repulsion energy	197.931693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3022	38.61
2	A	3151	3020	16.18
3	A	3150	3019	9.96
4	A	3143	3012	73.83
5	A	3136	3005	0.17
6	A	3080	2952	62.18
7	A	3080	2951	14.51
8	A	3062	2934	12.88
9	A	3056	2929	9.97
10	A	3017	2891	53.28
11	A	1492	1430	5.29
12	A	1487	1425	9.66
13	A	1480	1418	3.02
14	A	1475	1413	7.53
15	A	1462	1401	0.02
16	A	1461	1400	1.84
17	A	1446	1385	0.53
18	A	1402	1344	21.86
19	A	1387	1329	26.05
20	A	1381	1323	1.67
21	A	1348	1292	0.36
22	A	1226	1175	45.42
23	A	1200	1150	110.49
24	A	1172	1123	4.38
25	A	1162	1114	2.36
26	A	1151	1103	13.74
27	A	1074	1029	24.74
28	A	933	894	0.01
29	A	931	892	14.33
30	A	911	873	0.29
31	A	797	764	9.35
32	A	553	530	1.96
33	A	420	402	8.48
34	A	368	353	1.26
35	A	308	295	0.71
36	A	246	236	1.76
37	A	244	234	0.03
38	A	168	161	1.79
39	A	24	23	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.705	-0.000	0.406
H2	1.568	-0.894	1.035
H3	2.732	-0.003	0.026
H4	1.571	0.896	1.031
O5	0.863	-0.002	-0.722
C6	-1.003	-1.266	0.247
H7	-2.100	-1.313	0.248
H8	-0.622	-2.156	-0.267
H9	-0.673	-1.297	1.293
C10	-1.000	1.268	0.246
H11	-2.097	1.318	0.246
H12	-0.672	1.297	1.293
H13	-0.616	2.156	-0.268
C14	-0.540	0.000	-0.463
H15	-0.968	0.000	-1.475

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1012	1.0951	1.1012	1.4075	2.9938	4.0278	3.2431	2.8502	2.9924	4.0270	2.8499	3.2396	2.4076	3.2687
H2	1.1012		1.7796	1.7905	2.0928	2.7151	3.7744	2.8439	2.2918	3.4486	4.3526	3.1443	3.9716	2.7364	3.6786
H3	1.0951	1.7796		1.7796	2.0127	3.9493	5.0109	3.9967	3.8569	3.9491	5.0109	3.8580	3.9950	3.3084	3.9928
H4	1.1012	1.7905	1.7796		2.0927	3.4522	4.3550	3.9767	3.1488	2.7141	3.7743	2.2936	2.8386	2.7371	3.6782
O5	1.4075	2.0928	2.0127	2.0927		2.4539	3.3822	2.6562	2.8458	2.4540	3.3821	2.8468	2.6557	1.4270	1.9801
C6	2.9938	2.7151	3.9493	3.4522	2.4539		1.0972	1.0963	1.0975	2.5335	2.8054	2.7882	3.4825	1.5238	2.1378
H7	4.0278	3.7744	5.0109	4.3550	3.3822	1.0972		1.7775	1.7682	2.8045	2.6302	3.1529	3.8081	2.1592	2.4443
H8	3.2431	2.8439	3.9967	3.9767	2.6562	1.0963	1.7775		1.7824	3.4825	3.8083	3.7898	4.3125	2.1665	2.4954
H9	2.8502	2.2918	3.8569	3.1488	2.8458	1.0975	1.7682	1.7824		2.7890	3.1555	2.5939	3.7899	2.1873	3.0712
C10	2.9924	3.4486	3.9491	2.7141	2.4540	2.5335	2.8045	3.4825	2.7890		1.0972	1.0976	1.0964	1.5238	2.1378
H11	4.0270	4.3526	5.0109	3.7743	3.3821	2.8054	2.6302	3.8083	3.1555	1.0972		1.7682	1.7774	2.1591	2.4437
H12	2.8499	3.1443	3.8580	2.2936	2.8468	2.7882	3.1529	3.7898	2.5939	1.0976	1.7682		1.7825	2.1873	3.0712
H13	3.2396	3.9716	3.9950	2.8386	2.6557	3.4825	3.8081	4.3125	3.7899	1.0964	1.7774	1.7825		2.1665	2.4962
C14	2.4076	2.7364	3.3084	2.7371	1.4270	1.5238	2.1592	2.1665	2.1873	1.5238	2.1591	2.1873	2.1665		1.0987
H15	3.2687	3.6786	3.9928	3.6782	1.9801	2.1378	2.4443	2.4954	3.0712	2.1378	2.4437	3.0712	2.4962	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.287	H2	C1	H3	108.249
H2	C1	H4	108.773	H2	C1	O5	112.490
H3	C1	H4	108.250	H3	C1	O5	106.407
H4	C1	O5	112.485	O5	C14	C6	112.492
O5	C14	C10	112.500	O5	C14	H15	102.477
C6	C14	C10	112.473	C6	C14	H15	108.112
H7	C6	H8	108.256	H7	C6	H9	107.342
H7	C6	C14	109.863	H8	C6	H9	108.670
H8	C6	C14	110.499	H9	C6	C14	112.085
C10	C14	H15	108.116	H11	C10	H12	107.342
H11	C10	H13	108.250	H11	C10	C14	109.863
H12	C10	H13	108.675	H12	C10	C14	112.087
H13	C10	C14	110.498

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

using model chemistry: mPW1PW91/aug-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	0.867
2	H	-0.126
3	H	-0.282
4	H	-0.127
5	O	-0.695
6	C	0.766
7	H	-0.166
8	H	-0.114
9	H	-0.118
10	C	0.766
11	H	-0.168
12	H	-0.117
13	H	-0.114
14	C	0.082
15	H	-0.453

	x	y	z	Total
	-0.685	0.003	1.124	1.316
CHELPG
AIM
ESP

	x	y	z
x	9.171	0.000	0.183
y	0.000	8.503	-0.000
z	0.183	-0.000	7.704

<r²>	133.820
(<r²>)^1/2	11.568

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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