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	hartrees
Energy at 0K	-233.558648
Energy at 298.15K	-233.569473
Nuclear repulsion energy	194.940173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3034	38.11
2	A	3037	3031	18.79
3	A	3035	3029	18.97
4	A	3027	3021	81.42
5	A	3019	3013	0.07
6	A	2973	2967	12.87
7	A	2963	2958	79.51
8	A	2963	2958	14.52
9	A	2954	2948	0.40
10	A	2911	2906	57.88
11	A	1447	1445	6.11
12	A	1442	1440	8.66
13	A	1435	1432	1.19
14	A	1432	1429	5.48
15	A	1422	1419	0.29
16	A	1417	1414	2.43
17	A	1397	1394	0.00
18	A	1353	1350	14.58
19	A	1336	1333	15.99
20	A	1332	1330	1.80
21	A	1307	1305	4.32
22	A	1173	1171	3.31
23	A	1130	1127	2.91
24	A	1116	1113	1.56
25	A	1114	1112	98.98
26	A	1092	1090	16.89
27	A	991	989	62.16
28	A	900	898	0.27
29	A	884	882	0.01
30	A	861	860	17.51
31	A	736	735	12.72
32	A	533	532	1.71
33	A	400	400	8.10
34	A	360	360	1.11
35	A	295	295	0.70
36	A	230	229	0.02
37	A	229	229	1.76
38	A	162	161	1.67
39	A	29	29	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.744	-0.000	0.414
H2	1.609	-0.902	1.046
H3	2.771	-0.002	0.013
H4	1.611	0.904	1.042
O5	0.878	-0.001	-0.733
C6	-1.023	-1.284	0.250
H7	-2.128	-1.331	0.252
H8	-0.640	-2.179	-0.273
H9	-0.689	-1.320	1.303
C10	-1.021	1.286	0.249
H11	-2.126	1.335	0.250
H12	-0.688	1.320	1.303
H13	-0.635	2.179	-0.274
C14	-0.556	0.000	-0.465
H15	-0.975	0.000	-1.489

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1096	1.1032	1.1096	1.4366	3.0545	4.0970	3.3016	2.9065	3.0534	4.0965	2.9064	3.2986	2.4614	3.3185
H2	1.1096		1.7966	1.8066	2.1236	2.7759	3.8441	2.9031	2.3491	3.5123	4.4255	3.2063	4.0337	2.7895	3.7304
H3	1.1032	1.7966		1.7966	2.0350	4.0123	5.0820	4.0570	3.9207	4.0121	5.0820	3.9218	4.0554	3.3614	4.0367
H4	1.1096	1.8066	1.7966		2.1236	3.5153	4.4273	4.0380	3.2098	2.7751	3.8441	2.3507	2.8986	2.7900	3.7301
O5	1.4366	2.1236	2.0350	2.1236		2.4957	3.4317	2.6942	2.8881	2.4958	3.4316	2.8890	2.6937	1.4590	2.0018
C6	3.0545	2.7759	4.0123	3.5153	2.4957		1.1059	1.1046	1.1056	2.5702	2.8420	2.8295	3.5243	1.5426	2.1624
H7	4.0970	3.8441	5.0820	4.4273	3.4317	1.1059		1.7911	1.7825	2.8412	2.6658	3.1949	3.8502	2.1811	2.4759
H8	3.3016	2.9031	4.0570	4.0380	2.6942	1.1046	1.7911		1.7961	3.5243	3.8504	3.8380	4.3577	2.1888	2.5172
H9	2.9065	2.3491	3.9207	3.2098	2.8881	1.1056	1.7825	1.7961		2.8302	3.1974	2.6400	3.8381	2.2104	3.1016
C10	3.0534	3.5123	4.0121	2.7751	2.4958	2.5702	2.8412	3.5243	2.8302		1.1059	1.1056	1.1046	1.5426	2.1624
H11	4.0965	4.4255	5.0820	3.8441	3.4316	2.8420	2.6658	3.8504	3.1974	1.1059		1.7825	1.7910	2.1811	2.4753
H12	2.9064	3.2063	3.9218	2.3507	2.8890	2.8295	3.1949	3.8380	2.6400	1.1056	1.7825		1.7962	2.2105	3.1016
H13	3.2986	4.0337	4.0554	2.8986	2.6937	3.5243	3.8502	4.3577	3.8381	1.1046	1.7910	1.7962		2.1888	2.5179
C14	2.4614	2.7895	3.3614	2.7900	1.4590	1.5426	2.1811	2.1888	2.2104	1.5426	2.1811	2.2105	2.1888		1.1066
H15	3.3185	3.7304	4.0367	3.7301	2.0018	2.1624	2.4759	2.5172	3.1016	2.1624	2.4753	3.1016	2.5179	1.1066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.434	H2	C1	H3	108.571
H2	C1	H4	108.994	H2	C1	O5	112.396
H3	C1	H4	108.572	H3	C1	O5	105.748
H4	C1	O5	112.391	O5	C14	C6	112.472
O5	C14	C10	112.479	O5	C14	H15	101.689
C6	C14	C10	112.837	C6	C14	H15	108.299
H7	C6	H8	108.239	H7	C6	H9	107.416
H7	C6	C14	109.781	H8	C6	H9	108.709
H8	C6	C14	110.458	H9	C6	C14	112.114
C10	C14	H15	108.304	H11	C10	H12	107.416
H11	C10	H13	108.231	H11	C10	C14	109.779
H12	C10	H13	108.716	H12	C10	C14	112.117
H13	C10	C14	110.458

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

using model chemistry: BLYP/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	1.362
2	H	-0.306
3	H	-0.486
4	H	-0.307
5	O	-0.590
6	C	1.331
7	H	-0.397
8	H	-0.336
9	H	-0.320
10	C	1.331
11	H	-0.399
12	H	-0.319
13	H	-0.336
14	C	0.546
15	H	-0.776

	x	y	z	Total
	-0.692	0.002	1.120	1.317
CHELPG
AIM
ESP

	x	y	z
x	9.958	0.000	0.197
y	0.000	9.180	0.000
z	0.197	0.000	8.284

<r²>	138.159
(<r²>)^1/2	11.754

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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