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	hartrees
Energy at 0K	-230.334326
Energy at 298.15K
HF Energy	-233.746507
Nuclear repulsion energy	188.321999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3006	31.05
2	A'	3097	2990	35.96
3	A'	3038	2933	30.47
4	A'	3027	2922	24.54
5	A'	2970	2867	81.12
6	A'	2942	2841	42.99
7	A'	1533	1480	3.54
8	A'	1512	1460	6.64
9	A'	1505	1453	6.07
10	A'	1497	1445	3.18
11	A'	1482	1431	0.10
12	A'	1433	1384	19.21
13	A'	1420	1371	1.17
14	A'	1345	1298	2.40
15	A'	1229	1187	25.21
16	A'	1150	1110	113.74
17	A'	1126	1087	58.34
18	A'	1049	1013	3.05
19	A'	967	934	25.91
20	A'	911	880	6.20
21	A'	435	420	0.49
22	A'	409	395	3.35
23	A'	195	188	1.47
24	A"	3091	2984	67.82
25	A"	3066	2960	1.21
26	A"	3009	2905	66.08
27	A"	2966	2863	61.83
28	A"	1506	1453	7.67
29	A"	1486	1435	6.92
30	A"	1321	1275	0.20
31	A"	1274	1230	1.73
32	A"	1199	1157	4.97
33	A"	1170	1129	0.29
34	A"	910	878	1.64
35	A"	772	745	1.27
36	A"	242	234	0.58
37	A"	232	224	3.36
38	A"	112	108	2.91
39	A"	104	100	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.342	0.619	0.000
O2	-1.270	-0.300	0.000
C3	0.000	0.331	0.000
C4	1.086	-0.731	0.000
C5	2.491	-0.130	0.000
H6	-3.266	0.042	0.000
H7	-2.325	1.262	0.891
H8	-2.325	1.262	-0.891
H9	0.099	0.978	0.886
H10	0.099	0.978	-0.886
H11	0.948	-1.369	-0.877
H12	0.948	-1.369	0.877
H13	2.660	0.493	0.882
H14	2.660	0.493	-0.882
H15	3.251	-0.913	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4121	2.3597	3.6841	4.8910	1.0895	1.0987	1.0987	2.6220	2.6220	3.9429	3.9429	5.0809	5.0809	5.7996
O2	1.4121		1.4179	2.3947	3.7650	2.0250	2.0845	2.0845	2.0717	2.0717	2.6137	2.6137	4.1051	4.1051	4.5628
C3	2.3597	1.4179		1.5187	2.5335	3.2787	2.6579	2.6579	1.1015	1.1015	2.1348	2.1348	2.8073	2.8073	3.4813
C4	3.6841	2.3947	1.5187		1.5289	4.4196	4.0492	4.0492	2.1627	2.1627	1.0932	1.0932	2.1809	2.1809	2.1736
C5	4.8910	3.7650	2.5335	1.5289		5.7597	5.0915	5.0915	2.7807	2.7807	2.1648	2.1648	1.0932	1.0932	1.0915
H6	1.0895	2.0250	3.2787	4.4196	5.7597		1.7800	1.7800	3.6037	3.6037	4.5295	4.5295	6.0082	6.0082	6.5870
H7	1.0987	2.0845	2.6579	4.0492	5.0915	1.7800		1.7821	2.4407	3.0192	4.5561	4.1989	5.0437	5.3464	6.0512
H8	1.0987	2.0845	2.6579	4.0492	5.0915	1.7800	1.7821		3.0192	2.4407	4.1989	4.5561	5.3464	5.0437	6.0512
H9	2.6220	2.0717	1.1015	2.1627	2.7807	3.6037	2.4407	3.0192		1.7725	3.0554	2.4950	2.6060	3.1496	3.7808
H10	2.6220	2.0717	1.1015	2.1627	2.7807	3.6037	3.0192	2.4407	1.7725		2.4950	3.0554	3.1496	2.6060	3.7808
H11	3.9429	2.6137	2.1348	1.0932	2.1648	4.5295	4.5561	4.1989	3.0554	2.4950		1.7546	3.0813	2.5293	2.5067
H12	3.9429	2.6137	2.1348	1.0932	2.1648	4.5295	4.1989	4.5561	2.4950	3.0554	1.7546		2.5293	3.0813	2.5067
H13	5.0809	4.1051	2.8073	2.1809	1.0932	6.0082	5.0437	5.3464	2.6060	3.1496	3.0813	2.5293		1.7649	1.7622
H14	5.0809	4.1051	2.8073	2.1809	1.0932	6.0082	5.3464	5.0437	3.1496	2.6060	2.5293	3.0813	1.7649		1.7622
H15	5.7996	4.5628	3.4813	2.1736	1.0915	6.5870	6.0512	6.0512	3.7808	3.7808	2.5067	2.5067	1.7622	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.986	O2	C1	H6	107.387
O2	C1	H7	111.631	O2	C1	H8	111.631
O2	C3	C4	109.215	O2	C3	H9	109.995
O2	C3	H10	109.995	C3	C4	C5	112.462
C3	C4	H11	108.539	C3	C4	H12	108.539
C4	C3	H9	110.241	C4	C3	H10	110.241
C4	C5	H13	111.474	C4	C5	H14	111.474
C4	C5	H15	110.989	C5	C4	H11	110.189
C5	C4	H12	110.189	H6	C1	H7	108.871
H6	C1	H8	108.871	H7	C1	H8	108.383
H9	C3	H10	107.136	H11	C4	H12	106.738
H13	C5	H14	107.649	H13	C5	H15	107.529
H14	C5	H15	107.529

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

using model chemistry: B3LYP/TZVP

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	-0.181
2	O	-0.272
3	C	-0.077
4	C	-0.162
5	C	-0.361
6	H	0.130
7	H	0.096
8	H	0.096
9	H	0.082
10	H	0.082
11	H	0.112
12	H	0.112
13	H	0.108
14	H	0.108
15	H	0.127

	x	y	z	Total
	0.222	1.170	0.000	1.191
CHELPG
AIM
ESP

	x	y	z
x	9.561	-0.356	0.000
y	-0.356	7.545	0.000
z	0.000	0.000	7.317

<r²>	182.218
(<r²>)^1/2	13.499

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

using model chemistry: B3LYP/TZVP

States and conformations

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