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	hartrees
Energy at 0K	-233.581730
Energy at 298.15K
HF Energy	-232.159864
Nuclear repulsion energy	189.611687

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'	3281	2967	47.84	103.08	0.47	0.64
2	A'	3245	2934	55.88	92.89	0.55	0.71
3	A'	3194	2888	25.51	118.77	0.13	0.22
4	A'	3173	2869	50.16	144.38	0.01	0.01
5	A'	3150	2848	95.59	156.00	0.04	0.07
6	A'	3127	2827	36.49	20.64	0.17	0.29
7	A'	1659	1500	1.84	6.59	0.66	0.79
8	A'	1632	1476	9.86	6.35	0.72	0.84
9	A'	1631	1475	4.15	0.80	0.26	0.41
10	A'	1616	1461	1.17	21.40	0.70	0.82
11	A'	1615	1460	0.25	0.81	0.67	0.80
12	A'	1569	1419	28.79	1.36	0.57	0.72
13	A'	1545	1397	4.06	0.86	0.12	0.21
14	A'	1458	1318	5.59	1.19	0.52	0.68
15	A'	1356	1226	93.14	0.88	0.32	0.48
16	A'	1287	1163	159.73	9.92	0.41	0.58
17	A'	1218	1102	9.69	2.98	0.20	0.33
18	A'	1126	1018	7.85	11.87	0.55	0.71
19	A'	1064	963	26.92	3.00	0.68	0.81
20	A'	973	880	3.27	8.36	0.28	0.43
21	A'	465	420	0.76	4.14	0.18	0.30
22	A'	436	394	3.67	1.25	0.35	0.51
23	A'	207	187	1.60	0.12	0.16	0.28
24	A"	3245	2934	108.42	2.93	0.75	0.86
25	A"	3218	2910	0.70	110.93	0.75	0.86
26	A"	3194	2888	83.05	64.98	0.75	0.86
27	A"	3155	2853	52.06	69.90	0.75	0.86
28	A"	1622	1466	3.59	16.42	0.75	0.86
29	A"	1621	1466	8.61	6.55	0.75	0.86
30	A"	1430	1293	0.61	15.26	0.75	0.86
31	A"	1382	1249	2.56	0.05	0.75	0.86
32	A"	1303	1178	10.19	0.23	0.75	0.86
33	A"	1274	1152	0.55	3.13	0.75	0.86
34	A"	971	878	1.55	0.22	0.75	0.86
35	A"	818	740	0.40	0.05	0.75	0.86
36	A"	253	228	1.71	0.04	0.75	0.86
37	A"	238	215	4.12	0.09	0.75	0.86
38	A"	123	111	2.60	0.02	0.75	0.86
39	A"	106	96	1.91	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.618	0.000
O2	-1.258	-0.269	0.000
C3	0.000	0.339	0.000
C4	1.071	-0.737	0.000
C5	2.483	-0.152	0.000
H6	-3.240	0.032	0.000
H7	-2.320	1.254	0.885
H8	-2.320	1.254	-0.885
H9	0.104	0.977	0.880
H10	0.104	0.977	-0.880
H11	0.927	-1.368	-0.872
H12	0.927	-1.368	0.872
H13	2.657	0.464	0.878
H14	2.657	0.464	-0.878
H15	3.227	-0.942	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3925	2.3471	3.6611	4.8745	1.0817	1.0894	1.0894	2.6136	2.6136	3.9132	3.9132	5.0669	5.0669	5.7725
O2	1.3925		1.3972	2.3746	3.7420	2.0050	2.0571	2.0571	2.0452	2.0452	2.5956	2.5956	4.0786	4.0786	4.5348
C3	2.3471	1.3972		1.5180	2.5310	3.2543	2.6460	2.6460	1.0916	1.0916	2.1293	2.1293	2.8014	2.8014	3.4722
C4	3.6611	2.3746	1.5180		1.5280	4.3785	4.0301	4.0301	2.1554	2.1554	1.0863	1.0863	2.1747	2.1747	2.1661
C5	4.8745	3.7420	2.5310	1.5280		5.7254	5.0820	5.0820	2.7763	2.7763	2.1586	2.1586	1.0869	1.0869	1.0852
H6	1.0817	2.0050	3.2543	4.3785	5.7254		1.7665	1.7665	3.5846	3.5846	4.4808	4.4808	5.9777	5.9777	6.5398
H7	1.0894	2.0571	2.6460	4.0301	5.0820	1.7665		1.7694	2.4400	3.0110	4.5276	4.1729	5.0397	5.3391	6.0312
H8	1.0894	2.0571	2.6460	4.0301	5.0820	1.7665	1.7694		3.0110	2.4400	4.1729	4.5276	5.3391	5.0397	6.0312
H9	2.6136	2.0452	1.0916	2.1554	2.7763	3.5846	2.4400	3.0110		1.7593	3.0406	2.4853	2.6043	3.1419	3.7697
H10	2.6136	2.0452	1.0916	2.1554	2.7763	3.5846	3.0110	2.4400	1.7593		2.4853	3.0406	3.1419	2.6043	3.7697
H11	3.9132	2.5956	2.1293	1.0863	2.1586	4.4808	4.5276	4.1729	3.0406	2.4853		1.7443	3.0682	2.5202	2.4969
H12	3.9132	2.5956	2.1293	1.0863	2.1586	4.4808	4.1729	4.5276	2.4853	3.0406	1.7443		2.5202	3.0682	2.4969
H13	5.0669	4.0786	2.8014	2.1747	1.0869	5.9777	5.0397	5.3391	2.6043	3.1419	3.0682	2.5202		1.7559	1.7529
H14	5.0669	4.0786	2.8014	2.1747	1.0869	5.9777	5.3391	5.0397	3.1419	2.6043	2.5202	3.0682	1.7559		1.7529
H15	5.7725	4.5348	3.4722	2.1661	1.0852	6.5398	6.0312	6.0312	3.7697	3.7697	2.4969	2.4969	1.7529	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.566	O2	C1	H6	107.598
O2	C1	H7	111.376	O2	C1	H8	111.376
O2	C3	C4	109.020	O2	C3	H9	109.911
O2	C3	H10	109.911	C3	C4	C5	112.385
C3	C4	H11	108.561	C3	C4	H12	108.561
C4	C3	H9	110.302	C4	C3	H10	110.302
C4	C5	H13	111.424	C4	C5	H14	111.424
C4	C5	H15	110.839	C5	C4	H11	110.171
C5	C4	H12	110.171	H6	C1	H7	108.912
H6	C1	H8	108.912	H7	C1	H8	108.608
H9	C3	H10	107.382	H11	C4	H12	106.816
H13	C5	H14	107.757	H13	C5	H15	107.607
H14	C5	H15	107.607

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

using model chemistry: HF/6-31+G**

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	-0.044
2	O	-0.447
3	C	-0.114
4	C	-0.108
5	C	-0.472
6	H	0.128
7	H	0.102
8	H	0.102
9	H	0.099
10	H	0.099
11	H	0.135
12	H	0.135
13	H	0.125
14	H	0.125
15	H	0.135

	x	y	z	Total
	0.235	1.329	0.000	1.350
CHELPG
AIM
ESP

	x	y	z
x	8.368	-0.247	0.000
y	-0.247	6.844	0.000
z	0.000	0.000	6.597

<r²>	180.458
(<r²>)^1/2	13.433

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

using model chemistry: HF/6-31+G**

States and conformations

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