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	hartrees
Energy at 0K	-233.362497
Energy at 298.15K
HF Energy	-233.403167
Nuclear repulsion energy	188.837963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3029	26.61
2	A'	3140	3019	29.49
3	A'	3065	2947	25.58
4	A'	3049	2931	28.22
5	A'	2992	2877	81.06
6	A'	2965	2852	44.55
7	A'	1497	1440	6.56
8	A'	1480	1423	4.83
9	A'	1473	1416	6.54
10	A'	1466	1409	2.51
11	A'	1451	1395	0.49
12	A'	1410	1356	12.65
13	A'	1391	1338	4.54
14	A'	1313	1263	2.96
15	A'	1228	1180	62.44
16	A'	1191	1145	124.32
17	A'	1128	1085	9.10
18	A'	1080	1039	3.08
19	A'	1008	969	22.72
20	A'	911	876	6.30
21	A'	442	425	0.67
22	A'	410	394	2.87
23	A'	193	186	1.28
24	A"	3131	3011	56.04
25	A"	3106	2986	2.05
26	A"	3049	2932	54.35
27	A"	3000	2885	57.32
28	A"	1472	1415	7.43
29	A"	1458	1402	8.50
30	A"	1300	1250	0.28
31	A"	1254	1206	1.85
32	A"	1183	1138	4.50
33	A"	1156	1111	0.22
34	A"	890	856	1.29
35	A"	755	726	1.81
36	A"	238	229	0.92
37	A"	226	218	2.38
38	A"	108	104	2.88
39	A"	105	101	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	0.653	0.000
O2	-1.271	-0.287	0.000
C3	0.000	0.324	0.000
C4	1.070	-0.746	0.000
C5	2.474	-0.157	0.000
H6	-3.259	0.097	0.000
H7	-2.277	1.299	0.896
H8	-2.277	1.299	-0.896
H9	0.106	0.974	0.891
H10	0.106	0.974	-0.891
H11	0.925	-1.387	-0.882
H12	0.925	-1.387	0.882
H13	2.647	0.469	0.888
H14	2.647	0.469	-0.888
H15	3.234	-0.949	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4041	2.3370	3.6620	4.8561	1.0961	1.1052	1.1052	2.5984	2.5984	3.9280	3.9280	5.0431	5.0431	5.7747
O2	1.4041		1.4098	2.3856	3.7471	2.0247	2.0808	2.0808	2.0687	2.0687	2.6095	2.6095	4.0875	4.0875	4.5532
C3	2.3370	1.4098		1.5137	2.5206	3.2664	2.6339	2.6339	1.1082	1.1082	2.1356	2.1356	2.7958	2.7958	3.4758
C4	3.6620	2.3856	1.5137		1.5224	4.4104	4.0236	4.0236	2.1646	2.1646	1.0997	1.0997	2.1795	2.1795	2.1733
C5	4.8561	3.7471	2.5206	1.5224		5.7384	5.0494	5.0494	2.7720	2.7720	2.1654	2.1654	1.0997	1.0997	1.0977
H6	1.0961	2.0247	3.2664	4.4104	5.7384		1.7917	1.7917	3.5892	3.5892	4.5260	4.5260	5.9836	5.9836	6.5765
H7	1.1052	2.0808	2.6339	4.0236	5.0494	1.7917		1.7923	2.4047	2.9960	4.5417	4.1791	4.9936	5.3026	6.0190
H8	1.1052	2.0808	2.6339	4.0236	5.0494	1.7917	1.7923		2.9960	2.4047	4.1791	4.5417	5.3026	4.9936	6.0190
H9	2.5984	2.0687	1.1082	2.1646	2.7720	3.5892	2.4047	2.9960		1.7818	3.0644	2.4993	2.5912	3.1428	3.7791
H10	2.5984	2.0687	1.1082	2.1646	2.7720	3.5892	2.9960	2.4047	1.7818		2.4993	3.0644	3.1428	2.5912	3.7791
H11	3.9280	2.6095	2.1356	1.0997	2.1654	4.5260	4.5417	4.1791	3.0644	2.4993		1.7645	3.0885	2.5311	2.5101
H12	3.9280	2.6095	2.1356	1.0997	2.1654	4.5260	4.1791	4.5417	2.4993	3.0644	1.7645		2.5311	3.0885	2.5101
H13	5.0431	4.0875	2.7958	2.1795	1.0997	5.9836	4.9936	5.3026	2.5912	3.1428	3.0885	2.5311		1.7752	1.7728
H14	5.0431	4.0875	2.7958	2.1795	1.0997	5.9836	5.3026	4.9936	3.1428	2.5912	2.5311	3.0885	1.7752		1.7728
H15	5.7747	4.5532	3.4758	2.1733	1.0977	6.5765	6.0190	6.0190	3.7791	3.7791	2.5101	2.5101	1.7728	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.308	O2	C1	H6	107.522
O2	C1	H7	111.490	O2	C1	H8	111.490
O2	C3	C4	109.325	O2	C3	H9	109.905
O2	C3	H10	109.905	C3	C4	C5	112.238
C3	C4	H11	108.564	C3	C4	H12	108.564
C4	C3	H9	110.337	C4	C3	H10	110.337
C4	C5	H13	111.419	C4	C5	H14	111.419
C4	C5	H15	111.050	C5	C4	H11	110.302
C5	C4	H12	110.302	H6	C1	H7	108.963
H6	C1	H8	108.963	H7	C1	H8	108.357
H9	C3	H10	107.007	H11	C4	H12	106.689
H13	C5	H14	107.631	H13	C5	H15	107.563
H14	C5	H15	107.563

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.732
2	O	-0.580
3	C	0.846
4	C	0.514
5	C	0.424
6	H	-0.317
7	H	-0.088
8	H	-0.088
9	H	-0.296
10	H	-0.296
11	H	-0.227
12	H	-0.227
13	H	-0.124
14	H	-0.124
15	H	-0.149

	x	y	z	Total
	0.294	1.023	0.000	1.064
CHELPG
AIM
ESP

	x	y	z
x	10.366	-0.447	0.000
y	-0.447	8.200	0.000
z	0.000	0.000	7.685

<r²>	180.571
(<r²>)^1/2	13.438

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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