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	hartrees
Energy at 0K	-233.657871
Energy at 298.15K	-233.668955
Nuclear repulsion energy	198.191808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2999	32.33
2	A	3117	2997	15.73
3	A	3113	2994	28.28
4	A	3110	2990	59.71
5	A	3104	2985	0.13
6	A	3044	2927	74.17
7	A	3044	2927	20.74
8	A	3040	2923	5.69
9	A	3034	2918	0.57
10	A	2992	2877	52.28
11	A	1507	1449	13.61
12	A	1503	1445	1.30
13	A	1493	1436	2.34
14	A	1489	1432	8.07
15	A	1477	1420	0.23
16	A	1474	1417	2.00
17	A	1462	1406	0.28
18	A	1405	1351	20.77
19	A	1390	1337	0.30
20	A	1388	1335	22.56
21	A	1359	1307	2.69
22	A	1226	1179	22.06
23	A	1196	1151	130.70
24	A	1175	1130	6.68
25	A	1172	1127	2.01
26	A	1141	1097	16.71
27	A	1070	1029	31.22
28	A	931	895	0.09
29	A	919	884	15.97
30	A	914	879	0.18
31	A	789	759	8.09
32	A	547	526	2.03
33	A	417	401	8.54
34	A	362	348	1.15
35	A	301	289	0.72
36	A	245	236	1.54
37	A	241	232	0.02
38	A	175	168	1.67
39	A	54	52	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-0.000	0.404
H2	1.576	-0.889	1.032
H3	2.729	-0.002	0.023
H4	1.578	0.891	1.029
O5	0.863	-0.001	-0.719
C6	-1.005	-1.265	0.246
H7	-2.096	-1.312	0.250
H8	-0.627	-2.151	-0.266
H9	-0.674	-1.298	1.286
C10	-1.003	1.266	0.246
H11	-2.094	1.315	0.248
H12	-0.674	1.299	1.286
H13	-0.623	2.151	-0.266
C14	-0.539	0.000	-0.462
H15	-0.966	0.000	-1.469

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0963	1.0899	1.0963	1.4057	2.9977	4.0266	3.2447	2.8531	2.9967	4.0261	2.8529	3.2422	2.4083	3.2649
H2	1.0963		1.7704	1.7794	2.0893	2.7247	3.7784	2.8520	2.3019	3.4522	4.3524	3.1484	3.9706	2.7385	3.6758
H3	1.0899	1.7704		1.7704	2.0087	3.9485	5.0048	3.9959	3.8551	3.9483	5.0047	3.8560	3.9946	3.3041	3.9852
H4	1.0963	1.7794	1.7704		2.0892	3.4546	4.3539	3.9741	3.1514	2.7240	3.7784	2.3032	2.8483	2.7389	3.6756
O5	1.4057	2.0893	2.0087	2.0892		2.4531	3.3776	2.6546	2.8402	2.4532	3.3775	2.8410	2.6543	1.4249	1.9765
C6	2.9977	2.7247	3.9485	3.4546	2.4531		1.0917	1.0910	1.0920	2.5312	2.8004	2.7863	3.4758	1.5231	2.1317
H7	4.0266	3.7784	5.0048	4.3539	3.3776	1.0917		1.7686	1.7593	2.7997	2.6266	3.1478	3.7985	2.1566	2.4395
H8	3.2447	2.8520	3.9959	3.9741	2.6546	1.0910	1.7686		1.7719	3.4758	3.7986	3.7830	4.3026	2.1620	2.4881
H9	2.8531	2.3019	3.8551	3.1514	2.8402	1.0920	1.7593	1.7719		2.7869	3.1499	2.5966	3.7831	2.1822	3.0599
C10	2.9967	3.4522	3.9483	2.7240	2.4532	2.5312	2.7997	3.4758	2.7869		1.0917	1.0920	1.0910	1.5231	2.1317
H11	4.0261	4.3524	5.0047	3.7784	3.3775	2.8004	2.6266	3.7986	3.1499	1.0917		1.7593	1.7686	2.1566	2.4389
H12	2.8529	3.1484	3.8560	2.3032	2.8410	2.7863	3.1478	3.7830	2.5966	1.0920	1.7593		1.7720	2.1822	3.0599
H13	3.2422	3.9706	3.9946	2.8483	2.6543	3.4758	3.7985	4.3026	3.7831	1.0910	1.7686	1.7720		2.1620	2.4886
C14	2.4083	2.7385	3.3041	2.7389	1.4249	1.5231	2.1566	2.1620	2.1822	1.5231	2.1566	2.1822	2.1620		1.0935
H15	3.2649	3.6758	3.9852	3.6756	1.9765	2.1317	2.4395	2.4881	3.0599	2.1317	2.4389	3.0599	2.4886	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.597	H2	C1	H3	108.159
H2	C1	H4	108.499	H2	C1	O5	112.657
H3	C1	H4	108.160	H3	C1	O5	106.518
H4	C1	O5	112.653	O5	C14	C6	112.590
O5	C14	C10	112.596	O5	C14	H15	102.610
C6	C14	C10	112.395	C6	C14	H15	107.986
H7	C6	H8	108.248	H7	C6	H9	107.341
H7	C6	C14	110.037	H8	C6	H9	108.521
H8	C6	C14	110.503	H9	C6	C14	112.062
C10	C14	H15	107.988	H11	C10	H12	107.342
H11	C10	H13	108.242	H11	C10	C14	110.036
H12	C10	H13	108.525	H12	C10	C14	112.064
H13	C10	C14	110.503

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.090
2	H	0.055
3	H	0.105
4	H	0.055
5	O	-0.290
6	C	-0.286
7	H	0.090
8	H	0.103
9	H	0.085
10	C	-0.286
11	H	0.090
12	H	0.085
13	H	0.103
14	C	0.098
15	H	0.083

<r²>	133.573
(<r²>)^1/2	11.557

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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