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	hartrees
Energy at 0K	-233.603474
Energy at 298.15K
HF Energy	-232.224835
Nuclear repulsion energy	190.023948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3245	2948	46.65	95.09	0.42	0.59
2	A'	3216	2922	54.87	83.70	0.50	0.67
3	A'	3166	2876	23.41	121.16	0.09	0.17
4	A'	3151	2863	44.93	158.91	0.00	0.01
5	A'	3124	2838	88.04	179.98	0.02	0.04
6	A'	3099	2816	35.98	25.57	0.08	0.15
7	A'	1652	1501	3.76	2.94	0.73	0.84
8	A'	1627	1479	5.90	2.65	0.65	0.79
9	A'	1625	1476	6.47	2.26	0.71	0.83
10	A'	1612	1464	0.27	0.78	0.57	0.73
11	A'	1611	1464	1.19	9.89	0.70	0.83
12	A'	1563	1420	23.75	0.19	0.24	0.39
13	A'	1538	1397	2.20	0.28	0.25	0.39
14	A'	1455	1322	5.61	1.07	0.50	0.67
15	A'	1355	1232	81.49	0.84	0.32	0.49
16	A'	1282	1165	175.08	7.80	0.34	0.51
17	A'	1215	1104	10.22	4.07	0.15	0.27
18	A'	1122	1020	8.28	8.65	0.48	0.65
19	A'	1063	966	23.75	2.16	0.73	0.84
20	A'	969	881	3.08	7.68	0.21	0.34
21	A'	466	423	0.72	4.02	0.14	0.25
22	A'	436	396	3.27	1.11	0.32	0.48
23	A'	207	188	1.41	0.16	0.22	0.37
24	A"	3215	2921	105.48	3.00	0.75	0.86
25	A"	3186	2895	0.02	92.79	0.75	0.86
26	A"	3161	2872	77.30	55.89	0.75	0.86
27	A"	3121	2836	45.15	61.33	0.75	0.86
28	A"	1616	1468	0.82	9.88	0.75	0.86
29	A"	1616	1468	11.60	0.41	0.75	0.86
30	A"	1428	1298	0.72	7.01	0.75	0.86
31	A"	1381	1254	2.50	0.04	0.75	0.86
32	A"	1303	1184	8.30	0.04	0.75	0.86
33	A"	1275	1158	0.31	1.17	0.75	0.86
34	A"	968	879	1.36	0.13	0.75	0.86
35	A"	816	741	0.72	0.05	0.75	0.86
36	A"	253	230	1.03	0.02	0.75	0.86
37	A"	235	213	3.62	0.01	0.75	0.86
38	A"	123	112	1.81	0.03	0.75	0.86
39	A"	106	97	1.69	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.633	0.000
O2	-1.258	-0.261	0.000
C3	0.000	0.335	0.000
C4	1.065	-0.744	0.000
C5	2.476	-0.165	0.000
H6	-3.235	0.060	0.000
H7	-2.305	1.269	0.883
H8	-2.305	1.269	-0.883
H9	0.111	0.972	0.878
H10	0.111	0.972	-0.878
H11	0.920	-1.374	-0.871
H12	0.920	-1.374	0.871
H13	2.652	0.450	0.876
H14	2.652	0.450	-0.876
H15	3.217	-0.956	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3872	2.3386	3.6538	4.8617	1.0803	1.0881	1.0881	2.6061	2.6061	3.9088	3.9088	5.0512	5.0512	5.7599
O2	1.3872		1.3920	2.3730	3.7357	2.0028	2.0528	2.0528	2.0407	2.0407	2.5965	2.5965	4.0694	4.0694	4.5290
C3	2.3386	1.3920		1.5158	2.5262	3.2470	2.6391	2.6391	1.0905	1.0905	2.1270	2.1270	2.7951	2.7951	3.4662
C4	3.6538	2.3730	1.5158		1.5251	4.3748	4.0233	4.0233	2.1508	2.1508	1.0846	1.0846	2.1703	2.1703	2.1624
C5	4.8617	3.7357	2.5262	1.5251		5.7160	5.0692	5.0692	2.7677	2.7677	2.1544	2.1544	1.0850	1.0850	1.0832
H6	1.0803	2.0028	3.2470	4.3748	5.7160		1.7626	1.7626	3.5776	3.5776	4.4809	4.4809	5.9646	5.9646	6.5318
H7	1.0881	2.0528	2.6391	4.0233	5.0692	1.7626		1.7652	2.4339	3.0038	4.5231	4.1695	5.0239	5.3229	6.0184
H8	1.0881	2.0528	2.6391	4.0233	5.0692	1.7626	1.7652		3.0038	2.4339	4.1695	4.5231	5.3229	5.0239	6.0184
H9	2.6061	2.0407	1.0905	2.1508	2.7677	3.5776	2.4339	3.0038		1.7556	3.0359	2.4819	2.5941	3.1315	3.7598
H10	2.6061	2.0407	1.0905	2.1508	2.7677	3.5776	3.0038	2.4339	1.7556		2.4819	3.0359	3.1315	2.5941	3.7598
H11	3.9088	2.5965	2.1270	1.0846	2.1544	4.4809	4.5231	4.1695	3.0359	2.4819		1.7413	3.0624	2.5151	2.4922
H12	3.9088	2.5965	2.1270	1.0846	2.1544	4.4809	4.1695	4.5231	2.4819	3.0359	1.7413		2.5151	3.0624	2.4922
H13	5.0512	4.0694	2.7951	2.1703	1.0850	5.9646	5.0239	5.3229	2.5941	3.1315	3.0624	2.5151		1.7529	1.7501
H14	5.0512	4.0694	2.7951	2.1703	1.0850	5.9646	5.3229	5.0239	3.1315	2.5941	2.5151	3.0624	1.7529		1.7501
H15	5.7599	4.5290	3.4662	2.1624	1.0832	6.5318	6.0184	6.0184	3.7598	3.7598	2.4922	2.4922	1.7501	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.590	O2	C1	H6	107.873
O2	C1	H7	111.487	O2	C1	H8	111.487
O2	C3	C4	109.318	O2	C3	H9	109.986
O2	C3	H10	109.986	C3	C4	C5	112.351
C3	C4	H11	108.624	C3	C4	H12	108.624
C4	C3	H9	110.159	C4	C3	H10	110.159
C4	C5	H13	111.383	C4	C5	H14	111.383
C4	C5	H15	110.865	C5	C4	H11	110.142
C5	C4	H12	110.142	H6	C1	H7	108.751
H6	C1	H8	108.751	H7	C1	H8	108.420
H9	C3	H10	107.212	H11	C4	H12	106.784
H13	C5	H14	107.753	H13	C5	H15	107.639
H14	C5	H15	107.639

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: HF/6-311+G(3df,2p)

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	0.072
2	O	-0.812
3	C	0.074
4	C	-0.043
5	C	-0.435
6	H	0.110
7	H	0.098
8	H	0.098
9	H	0.118
10	H	0.118
11	H	0.109
12	H	0.109
13	H	0.132
14	H	0.132
15	H	0.121

	x	y	z	Total
	0.247	1.173	0.000	1.199
CHELPG
AIM
ESP

	x	y	z
x	9.238	-0.360	0.000
y	-0.360	7.307	0.000
z	0.000	0.000	6.954

<r²>	179.720
(<r²>)^1/2	13.406

All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)