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	hartrees
Energy at 0K	-233.583750
Energy at 298.15K
HF Energy	-232.155133
Nuclear repulsion energy	189.675178

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'	3276	2957	52.75	98.08	0.49	0.66
2	A'	3252	2935	52.80	84.43	0.59	0.74
3	A'	3198	2886	26.23	99.53	0.15	0.25
4	A'	3178	2868	42.58	116.01	0.01	0.02
5	A'	3149	2842	83.37	139.54	0.04	0.08
6	A'	3125	2820	33.82	17.65	0.17	0.29
7	A'	1668	1505	1.05	9.13	0.75	0.86
8	A'	1640	1480	9.10	9.97	0.75	0.86
9	A'	1639	1479	3.47	0.22	0.51	0.67
10	A'	1623	1465	1.33	16.83	0.72	0.84
11	A'	1622	1464	0.12	19.09	0.75	0.86
12	A'	1575	1422	35.63	2.52	0.71	0.83
13	A'	1551	1400	2.97	1.37	0.61	0.76
14	A'	1460	1318	6.59	1.07	0.34	0.50
15	A'	1361	1228	92.46	1.75	0.37	0.54
16	A'	1291	1165	154.89	9.08	0.42	0.59
17	A'	1222	1103	8.20	3.47	0.21	0.35
18	A'	1127	1017	7.39	11.33	0.58	0.73
19	A'	1069	965	25.11	3.90	0.68	0.81
20	A'	974	880	3.54	8.64	0.30	0.46
21	A'	467	422	0.80	3.50	0.19	0.32
22	A'	437	395	3.49	1.42	0.40	0.57
23	A'	208	188	1.60	0.13	0.17	0.28
24	A"	3251	2934	105.32	2.30	0.75	0.86
25	A"	3225	2911	0.13	111.05	0.75	0.86
26	A"	3194	2883	90.53	59.90	0.75	0.86
27	A"	3154	2847	55.39	56.69	0.75	0.86
28	A"	1628	1470	3.89	22.39	0.75	0.86
29	A"	1627	1469	5.40	13.81	0.75	0.86
30	A"	1434	1295	0.36	20.26	0.75	0.86
31	A"	1386	1251	2.58	0.12	0.75	0.86
32	A"	1309	1182	9.03	1.71	0.75	0.86
33	A"	1279	1154	0.45	5.21	0.75	0.86
34	A"	974	879	1.89	0.12	0.75	0.86
35	A"	820	740	0.51	0.05	0.75	0.86
36	A"	255	230	1.58	0.01	0.75	0.86
37	A"	241	217	4.02	0.08	0.75	0.86
38	A"	126	113	2.00	0.01	0.75	0.86
39	A"	107	97	2.01	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.626	0.000
O2	-1.257	-0.266	0.000
C3	0.000	0.342	0.000
C4	1.066	-0.739	0.000
C5	2.482	-0.164	0.000
H6	-3.240	0.046	0.000
H7	-2.316	1.264	0.883
H8	-2.316	1.264	-0.883
H9	0.110	0.981	0.878
H10	0.110	0.981	-0.878
H11	0.917	-1.369	-0.872
H12	0.917	-1.369	0.872
H13	2.660	0.451	0.878
H14	2.660	0.451	-0.878
H15	3.222	-0.957	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3916	2.3431	3.6564	4.8721	1.0822	1.0896	1.0896	2.6134	2.6134	3.9060	3.9060	5.0650	5.0650	5.7692
O2	1.3916		1.3964	2.3713	3.7404	2.0067	2.0591	2.0591	2.0481	2.0481	2.5896	2.5896	4.0775	4.0775	4.5323
C3	2.3431	1.3964		1.5182	2.5328	3.2531	2.6444	2.6444	1.0919	1.0919	2.1281	2.1281	2.8028	2.8028	3.4740
C4	3.6564	2.3713	1.5182		1.5277	4.3769	4.0286	4.0286	2.1552	2.1552	1.0861	1.0861	2.1739	2.1739	2.1666
C5	4.8721	3.7404	2.5328	1.5277		5.7253	5.0829	5.0829	2.7766	2.7766	2.1588	2.1588	1.0867	1.0867	1.0849
H6	1.0822	2.0067	3.2531	4.3769	5.7253		1.7653	1.7653	3.5867	3.5867	4.4768	4.4768	5.9778	5.9778	6.5390
H7	1.0896	2.0591	2.6444	4.0286	5.0829	1.7653		1.7663	2.4420	3.0110	4.5238	4.1695	5.0412	5.3398	6.0315
H8	1.0896	2.0591	2.6444	4.0286	5.0829	1.7653	1.7663		3.0110	2.4420	4.1695	4.5238	5.3398	5.0412	6.0315
H9	2.6134	2.0481	1.0919	2.1552	2.7766	3.5867	2.4420	3.0110		1.7567	3.0395	2.4851	2.6042	3.1409	3.7702
H10	2.6134	2.0481	1.0919	2.1552	2.7766	3.5867	3.0110	2.4420	1.7567		2.4851	3.0395	3.1409	2.6042	3.7702
H11	3.9060	2.5896	2.1281	1.0861	2.1588	4.4768	4.5238	4.1695	3.0395	2.4851		1.7436	3.0678	2.5201	2.4983
H12	3.9060	2.5896	2.1281	1.0861	2.1588	4.4768	4.1695	4.5238	2.4851	3.0395	1.7436		2.5201	3.0678	2.4983
H13	5.0650	4.0775	2.8028	2.1739	1.0867	5.9778	5.0412	5.3398	2.6042	3.1409	3.0678	2.5201		1.7553	1.7526
H14	5.0650	4.0775	2.8028	2.1739	1.0867	5.9778	5.3398	5.0412	3.1409	2.6042	2.5201	3.0678	1.7553		1.7526
H15	5.7692	4.5323	3.4740	2.1666	1.0849	6.5390	6.0315	6.0315	3.7702	3.7702	2.4983	2.4983	1.7526	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.370	O2	C1	H6	107.770
O2	C1	H7	111.596	O2	C1	H8	111.596
O2	C3	C4	108.825	O2	C3	H9	110.199
O2	C3	H10	110.199	C3	C4	C5	112.515
C3	C4	H11	108.461	C3	C4	H12	108.461
C4	C3	H9	110.250	C4	C3	H10	110.250
C4	C5	H13	111.389	C4	C5	H14	111.389
C4	C5	H15	110.914	C5	C4	H11	110.218
C5	C4	H12	110.218	H6	C1	H7	108.754
H6	C1	H8	108.754	H7	C1	H8	108.299
H9	C3	H10	107.111	H11	C4	H12	106.777
H13	C5	H14	107.735	H13	C5	H15	107.616
H14	C5	H15	107.616

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

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

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	-0.004
2	O	-0.631
3	C	0.145
4	C	-0.233
5	C	-0.349
6	H	0.125
7	H	0.092
8	H	0.092
9	H	0.086
10	H	0.086
11	H	0.125
12	H	0.125
13	H	0.111
14	H	0.111
15	H	0.120

	x	y	z	Total
	0.193	1.258	0.000	1.273
CHELPG
AIM
ESP

	x	y	z
x	7.900	-0.274	0.000
y	-0.274	6.307	0.000
z	0.000	0.000	6.239

<r²>	180.091
(<r²>)^1/2	13.420

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

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

States and conformations

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