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	hartrees
Energy at 0K	-233.621253
Energy at 298.15K	-233.632334
Nuclear repulsion energy	197.919512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3009	49.85
2	A	3123	3006	16.08
3	A	3121	3004	19.21
4	A	3115	2999	92.89
5	A	3106	2990	0.02
6	A	3058	2944	13.49
7	A	3050	2936	92.00
8	A	3044	2930	13.85
9	A	3037	2923	1.88
10	A	2996	2885	53.61
11	A	1528	1471	16.65
12	A	1523	1466	1.77
13	A	1514	1457	2.70
14	A	1509	1453	9.97
15	A	1496	1440	0.86
16	A	1493	1438	2.43
17	A	1481	1426	0.53
18	A	1422	1369	23.55
19	A	1406	1354	0.28
20	A	1402	1350	26.75
21	A	1365	1314	3.05
22	A	1237	1191	21.46
23	A	1205	1160	134.67
24	A	1183	1139	7.88
25	A	1182	1138	1.78
26	A	1146	1103	17.68
27	A	1077	1037	34.27
28	A	936	901	0.10
29	A	923	888	16.14
30	A	919	885	0.28
31	A	791	762	8.98
32	A	549	529	2.07
33	A	417	401	9.50
34	A	364	351	1.02
35	A	305	293	0.74
36	A	254	245	1.64
37	A	248	238	0.03
38	A	176	170	1.80
39	A	44	43	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-0.000	0.406
H2	1.577	-0.891	1.034
H3	2.730	-0.002	0.022
H4	1.579	0.893	1.031
O5	0.864	-0.001	-0.719
C6	-1.007	-1.267	0.246
H7	-2.099	-1.329	0.232
H8	-0.611	-2.154	-0.257
H9	-0.694	-1.297	1.294
C10	-1.004	1.269	0.245
H11	-2.096	1.332	0.230
H12	-0.693	1.298	1.294
H13	-0.606	2.154	-0.258
C14	-0.538	0.000	-0.463
H15	-0.962	0.000	-1.472

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0981	1.0911	1.0981	1.4064	3.0006	4.0362	3.2335	2.8713	2.9995	4.0355	2.8708	3.2311	2.4085	3.2651
H2	1.0981		1.7734	1.7836	2.0914	2.7272	3.7875	2.8369	2.3214	3.4567	4.3683	3.1639	3.9631	2.7399	3.6776
H3	1.0911	1.7734		1.7734	2.0074	3.9514	5.0121	3.9834	3.8755	3.9511	5.0119	3.8761	3.9823	3.3037	3.9832
H4	1.0981	1.7836	1.7734		2.0914	3.4593	4.3701	3.9667	3.1673	2.7263	3.7872	2.3224	2.8332	2.7403	3.6773
O5	1.4064	2.0914	2.0074	2.0914		2.4566	3.3833	2.6499	2.8568	2.4567	3.3833	2.8575	2.6498	1.4256	1.9759
C6	3.0006	2.7272	3.9514	3.4593	2.4566		1.0940	1.0932	1.0942	2.5358	2.8187	2.7890	3.4811	1.5257	2.1357
H7	4.0362	3.7875	5.0121	4.3701	3.3833	1.0940		1.7701	1.7615	2.8182	2.6607	3.1630	3.8202	2.1642	2.4416
H8	3.2335	2.8369	3.9834	3.9667	2.6499	1.0932	1.7701		1.7736	3.4811	3.8202	3.7850	4.3074	2.1646	2.4978
H9	2.8713	2.3214	3.8755	3.1673	2.8568	1.0942	1.7615	1.7736		2.7894	3.1645	2.5957	3.7851	2.1894	3.0674
C10	2.9995	3.4567	3.9511	2.7263	2.4567	2.5358	2.8182	3.4811	2.7894		1.0940	1.0942	1.0932	1.5257	2.1356
H11	4.0355	4.3683	5.0119	3.7872	3.3833	2.8187	2.6607	3.8202	3.1645	1.0940		1.7615	1.7701	2.1641	2.4412
H12	2.8708	3.1639	3.8761	2.3224	2.8575	2.7890	3.1630	3.7850	2.5957	1.0942	1.7615		1.7736	2.1895	3.0674
H13	3.2311	3.9631	3.9823	2.8332	2.6498	3.4811	3.8202	4.3074	3.7851	1.0932	1.7701	1.7736		2.1646	2.4982
C14	2.4085	2.7399	3.3037	2.7403	1.4256	1.5257	2.1642	2.1646	2.1894	1.5257	2.1641	2.1895	2.1646		1.0954
H15	3.2651	3.6776	3.9832	3.6773	1.9759	2.1357	2.4416	2.4978	3.0674	2.1356	2.4412	3.0674	2.4982	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.519	H2	C1	H3	108.205
H2	C1	H4	108.612	H2	C1	O5	112.664
H3	C1	H4	108.206	H3	C1	O5	106.296
H4	C1	O5	112.660	O5	C14	C6	112.642
O5	C14	C10	112.652	O5	C14	H15	102.423
C6	C14	C10	112.408	C6	C14	H15	108.011
H7	C6	H8	108.063	H7	C6	H9	107.224
H7	C6	C14	110.318	H8	C6	H9	108.355
H8	C6	C14	110.399	H9	C6	C14	112.332
C10	C14	H15	108.010	H11	C10	H12	107.225
H11	C10	H13	108.059	H11	C10	C14	110.315
H12	C10	H13	108.357	H12	C10	C14	112.334
H13	C10	C14	110.400

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

using model chemistry: B3PW91/6-311G*

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	-0.461
2	H	0.201
3	H	0.223
4	H	0.201
5	O	-0.337
6	C	-0.669
7	H	0.222
8	H	0.234
9	H	0.216
10	C	-0.669
11	H	0.222
12	H	0.216
13	H	0.235
14	C	-0.044
15	H	0.209

	x	y	z	Total
	-0.588	0.002	1.149	1.291
CHELPG
AIM
ESP

<r²>	133.931
(<r²>)^1/2	11.573

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

using model chemistry: B3PW91/6-311G*

States and conformations

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