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	hartrees
Energy at 0K	-233.365751
Energy at 298.15K
HF Energy	-233.455537
Nuclear repulsion energy	189.517385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	26.76
2	A'	3122	3122	28.37
3	A'	3050	3050	26.29
4	A'	3041	3041	23.65
5	A'	2982	2982	77.49
6	A'	2952	2952	43.99
7	A'	1520	1520	6.45
8	A'	1502	1502	8.35
9	A'	1497	1497	5.24
10	A'	1486	1486	2.28
11	A'	1476	1476	0.01
12	A'	1422	1422	15.24
13	A'	1408	1408	2.29
14	A'	1329	1329	2.55
15	A'	1240	1240	62.06
16	A'	1197	1197	133.59
17	A'	1134	1134	6.65
18	A'	1074	1074	4.20
19	A'	1010	1010	23.25
20	A'	913	913	6.14
21	A'	441	441	0.72
22	A'	408	408	2.91
23	A'	193	193	1.31
24	A"	3113	3113	51.69
25	A"	3085	3085	3.25
26	A"	3029	3029	53.91
27	A"	2979	2979	55.55
28	A"	1495	1495	8.22
29	A"	1484	1484	8.61
30	A"	1312	1312	0.34
31	A"	1268	1268	2.07
32	A"	1197	1197	4.90
33	A"	1171	1171	0.08
34	A"	897	897	1.39
35	A"	759	759	1.89
36	A"	242	242	0.65
37	A"	232	232	2.59
38	A"	113	113	2.88
39	A"	105	105	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.657	0.000
O2	-1.268	-0.278	0.000
C3	0.000	0.322	0.000
C4	1.066	-0.751	0.000
C5	2.468	-0.163	0.000
H6	-3.248	0.108	0.000
H7	-2.271	1.300	0.890
H8	-2.271	1.300	-0.890
H9	0.111	0.969	0.886
H10	0.111	0.969	-0.886
H11	0.920	-1.387	-0.877
H12	0.920	-1.387	0.877
H13	2.639	0.459	0.882
H14	2.639	0.459	-0.882
H15	3.224	-0.950	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3974	2.3302	3.6537	4.8437	1.0898	1.0988	1.0988	2.5927	2.5927	3.9181	3.9181	5.0270	5.0270	5.7585
O2	1.3974		1.4024	2.3807	3.7371	2.0177	2.0712	2.0712	2.0589	2.0589	2.6044	2.6044	4.0723	4.0723	4.5414
C3	2.3302	1.4024		1.5118	2.5150	3.2548	2.6278	2.6278	1.1023	1.1023	2.1295	2.1295	2.7860	2.7860	3.4656
C4	3.6537	2.3807	1.5118		1.5200	4.3983	4.0161	4.0161	2.1569	2.1569	1.0934	1.0934	2.1716	2.1716	2.1673
C5	4.8437	3.7371	2.5150	1.5200		5.7221	5.0385	5.0385	2.7606	2.7606	2.1593	2.1593	1.0928	1.0928	1.0909
H6	1.0898	2.0177	3.2548	4.3983	5.7221		1.7796	1.7796	3.5783	3.5783	4.5138	4.5138	5.9630	5.9630	6.5577
H7	1.0988	2.0712	2.6278	4.0161	5.0385	1.7796		1.7803	2.4044	2.9890	4.5301	4.1713	4.9813	5.2871	6.0037
H8	1.0988	2.0712	2.6278	4.0161	5.0385	1.7796	1.7803		2.9890	2.4044	4.1713	4.5301	5.2871	4.9813	6.0037
H9	2.5927	2.0589	1.1023	2.1569	2.7606	3.5783	2.4044	2.9890		1.7710	3.0513	2.4908	2.5793	3.1267	3.7625
H10	2.5927	2.0589	1.1023	2.1569	2.7606	3.5783	2.9890	2.4044	1.7710		2.4908	3.0513	3.1267	2.5793	3.7625
H11	3.9181	2.6044	2.1295	1.0934	2.1593	4.5138	4.5301	4.1713	3.0513	2.4908		1.7539	3.0752	2.5226	2.5038
H12	3.9181	2.6044	2.1295	1.0934	2.1593	4.5138	4.1713	4.5301	2.4908	3.0513	1.7539		2.5226	3.0752	2.5038
H13	5.0270	4.0723	2.7860	2.1716	1.0928	5.9630	4.9813	5.2871	2.5793	3.1267	3.0752	2.5226		1.7638	1.7618
H14	5.0270	4.0723	2.7860	2.1716	1.0928	5.9630	5.2871	4.9813	3.1267	2.5793	2.5226	3.0752	1.7638		1.7618
H15	5.7585	4.5414	3.4656	2.1673	1.0909	6.5577	6.0037	6.0037	3.7625	3.7625	2.5038	2.5038	1.7618	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.668	O2	C1	H6	107.795
O2	C1	H7	111.584	O2	C1	H8	111.584
O2	C3	C4	109.496	O2	C3	H9	109.998
O2	C3	H10	109.998	C3	C4	C5	112.103
C3	C4	H11	108.586	C3	C4	H12	108.586
C4	C3	H9	110.208	C4	C3	H10	110.208
C4	C5	H13	111.382	C4	C5	H14	111.382
C4	C5	H15	111.152	C5	C4	H11	110.368
C5	C4	H12	110.368	H6	C1	H7	108.804
H6	C1	H8	108.804	H7	C1	H8	108.204
H9	C3	H10	106.902	H11	C4	H12	106.653
H13	C5	H14	107.607	H13	C5	H15	107.561
H14	C5	H15	107.561

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.016
2	O	-0.647
3	C	0.016
4	C	-0.080
5	C	-0.425
6	H	0.105
7	H	0.096
8	H	0.096
9	H	0.114
10	H	0.114
11	H	0.110
12	H	0.110
13	H	0.130
14	H	0.130
15	H	0.116

	x	y	z	Total
	0.292	1.035	0.000	1.075
CHELPG
AIM
ESP

	x	y	z
x	10.142	-0.457	0.000
y	-0.457	7.927	0.000
z	0.000	0.000	7.451

<r²>	179.579
(<r²>)^1/2	13.401

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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