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	hartrees
Energy at 0K	-233.223544
Energy at 298.15K
HF Energy	-233.058226
Nuclear repulsion energy	186.125409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	27.81
2	A'	3143	3143	38.32
3	A'	3078	3078	23.18
4	A'	3058	3058	30.49
5	A'	3023	3023	63.16
6	A'	2996	2996	38.04
7	A'	1588	1588	1.95
8	A'	1571	1571	5.43
9	A'	1564	1564	3.56
10	A'	1559	1559	7.61
11	A'	1514	1514	0.68
12	A'	1480	1480	8.62
13	A'	1452	1452	14.96
14	A'	1384	1384	3.97
15	A'	1227	1227	14.23
16	A'	1165	1165	9.08
17	A'	1095	1095	120.20
18	A'	1074	1074	3.33
19	A'	943	943	0.80
20	A'	906	906	21.31
21	A'	429	429	1.10
22	A'	407	407	3.61
23	A'	190	190	2.52
24	A"	3139	3139	77.05
25	A"	3114	3114	0.15
26	A"	3082	3082	68.48
27	A"	3033	3033	58.53
28	A"	1565	1565	7.89
29	A"	1546	1546	7.01
30	A"	1353	1353	0.01
31	A"	1301	1301	0.56
32	A"	1218	1218	4.69
33	A"	1172	1172	0.62
34	A"	940	940	1.90
35	A"	800	800	2.08
36	A"	240	240	0.04
37	A"	221	221	4.98
38	A"	113	113	3.95
39	A"	98	98	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-2.428	0.461	0.000
O2	-1.251	-0.390	0.000
C3	0.000	0.356	0.000
C4	1.142	-0.654	0.000
C5	2.522	0.024	0.000
H6	-3.287	-0.210	0.000
H7	-2.460	1.099	0.894
H8	-2.460	1.099	-0.894
H9	0.050	1.005	0.890
H10	0.050	1.005	-0.890
H11	1.033	-1.298	-0.880
H12	1.033	-1.298	0.880
H13	2.654	0.657	0.886
H14	2.654	0.657	-0.886
H15	3.324	-0.721	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4520	2.4303	3.7399	4.9697	1.0898	1.0989	1.0989	2.6883	2.6883	3.9811	3.9811	5.1624	5.1624	5.8719
O2	1.4520		1.4566	2.4075	3.7961	2.0438	2.1160	2.1160	2.1043	2.1043	2.6112	2.6112	4.1387	4.1387	4.5867
C3	2.4303	1.4566		1.5247	2.5442	3.3354	2.7207	2.7207	1.1022	1.1022	2.1400	2.1400	2.8141	2.8141	3.4940
C4	3.7399	2.4075	1.5247		1.5383	4.4510	4.1045	4.1045	2.1764	2.1764	1.0960	1.0960	2.1885	2.1885	2.1829
C5	4.9697	3.7961	2.5442	1.5383		5.8141	5.1749	5.1749	2.8050	2.8050	2.1775	2.1775	1.0965	1.0965	1.0946
H6	1.0898	2.0438	3.3354	4.4510	5.8141		1.7880	1.7880	3.6607	3.6607	4.5413	4.5413	6.0689	6.0689	6.6304
H7	1.0989	2.1160	2.7207	4.1045	5.1749	1.7880		1.7873	2.5115	3.0803	4.5932	4.2370	5.1332	5.4330	6.1290
H8	1.0989	2.1160	2.7207	4.1045	5.1749	1.7880	1.7873		3.0803	2.5115	4.2370	4.5932	5.4330	5.1332	6.1290
H9	2.6883	2.1043	1.1022	2.1764	2.8050	3.6607	2.5115	3.0803		1.7798	3.0666	2.5042	2.6275	3.1715	3.8067
H10	2.6883	2.1043	1.1022	2.1764	2.8050	3.6607	3.0803	2.5115	1.7798		2.5042	3.0666	3.1715	2.6275	3.8067
H11	3.9811	2.6112	2.1400	1.0960	2.1775	4.5413	4.5932	4.2370	3.0666	2.5042		1.7603	3.0931	2.5392	2.5206
H12	3.9811	2.6112	2.1400	1.0960	2.1775	4.5413	4.2370	4.5932	2.5042	3.0666	1.7603		2.5392	3.0931	2.5206
H13	5.1624	4.1387	2.8141	2.1885	1.0965	6.0689	5.1332	5.4330	2.6275	3.1715	3.0931	2.5392		1.7724	1.7698
H14	5.1624	4.1387	2.8141	2.1885	1.0965	6.0689	5.4330	5.1332	3.1715	2.6275	2.5392	3.0931	1.7724		1.7698
H15	5.8719	4.5867	3.4940	2.1829	1.0946	6.6304	6.1290	6.1290	3.8067	3.8067	2.5206	2.5206	1.7698	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.343	O2	C1	H6	106.165
O2	C1	H7	111.345	O2	C1	H8	111.345
O2	C3	C4	107.685	O2	C3	H9	109.876
O2	C3	H10	109.876	C3	C4	C5	112.323
C3	C4	H11	108.376	C3	C4	H12	108.376
C4	C3	H9	110.863	C4	C3	H10	110.863
C4	C5	H13	111.218	C4	C5	H14	111.218
C4	C5	H15	110.886	C5	C4	H11	110.370
C5	C4	H12	110.370	H6	C1	H7	109.558
H6	C1	H8	109.558	H7	C1	H8	108.827
H9	C3	H10	107.683	H11	C4	H12	106.839
H13	C5	H14	107.851	H13	C5	H15	107.754
H14	C5	H15	107.754

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.145
2	O	-0.551
3	C	0.013
4	C	-0.254
5	C	-0.422
6	H	0.160
7	H	0.127
8	H	0.127
9	H	0.118
10	H	0.118
11	H	0.148
12	H	0.148
13	H	0.135
14	H	0.135
15	H	0.142

	x	y	z	Total
	0.123	1.532	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	8.467	-0.223	0.000
y	-0.223	6.374	0.000
z	0.000	0.000	6.218

<r²>	185.794
(<r²>)^1/2	13.631

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

using model chemistry: B2PLYP/6-31G

States and conformations

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