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	hartrees
Energy at 0K	-233.226904
Energy at 298.15K
HF Energy	-233.159438
Nuclear repulsion energy	188.306159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3025	29.55
2	A'	3153	3003	34.89
3	A'	3085	2938	26.63
4	A'	3070	2924	32.29
5	A'	3022	2878	84.21
6	A'	2994	2851	47.47
7	A'	1551	1477	2.38
8	A'	1534	1461	7.31
9	A'	1530	1457	6.15
10	A'	1520	1448	1.89
11	A'	1498	1427	0.30
12	A'	1446	1377	22.25
13	A'	1441	1372	1.18
14	A'	1352	1287	3.93
15	A'	1241	1182	33.12
16	A'	1172	1116	124.84
17	A'	1139	1085	35.55
18	A'	1070	1019	2.89
19	A'	981	934	25.90
20	A'	920	876	6.36
21	A'	438	418	0.63
22	A'	411	392	3.48
23	A'	195	186	1.60
24	A"	3148	2998	66.13
25	A"	3124	2976	1.40
26	A"	3077	2931	60.54
27	A"	3029	2885	61.23
28	A"	1528	1455	8.00
29	A"	1514	1442	6.84
30	A"	1329	1266	0.18
31	A"	1283	1222	1.49
32	A"	1211	1153	6.90
33	A"	1181	1125	0.57
34	A"	914	870	1.55
35	A"	775	738	0.89
36	A"	243	232	0.99
37	A"	232	221	3.46
38	A"	110	105	2.47
39	A"	103	98	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.617	0.000
O2	-1.269	-0.307	0.000
C3	0.000	0.331	0.000
C4	1.086	-0.730	0.000
C5	2.489	-0.121	0.000
H6	-3.264	0.039	0.000
H7	-2.316	1.257	0.892
H8	-2.316	1.257	-0.892
H9	0.094	0.976	0.888
H10	0.094	0.976	-0.888
H11	0.949	-1.367	-0.879
H12	0.949	-1.367	0.879
H13	2.651	0.503	0.883
H14	2.651	0.503	-0.883
H15	3.254	-0.900	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4159	2.3588	3.6831	4.8868	1.0892	1.0979	1.0979	2.6164	2.6164	3.9419	3.9419	5.0715	5.0715	5.7976
O2	1.4159		1.4205	2.3931	3.7631	2.0249	2.0831	2.0831	2.0717	2.0717	2.6108	2.6108	4.0996	4.0996	4.5620
C3	2.3588	1.4205		1.5188	2.5300	3.2772	2.6491	2.6491	1.1012	1.1012	2.1346	2.1346	2.7999	2.7999	3.4792
C4	3.6831	2.3931	1.5188		1.5298	4.4179	4.0401	4.0401	2.1645	2.1645	1.0936	1.0936	2.1797	2.1797	2.1746
C5	4.8868	3.7631	2.5300	1.5298		5.7557	5.0781	5.0781	2.7803	2.7803	2.1671	2.1671	1.0934	1.0934	1.0918
H6	1.0892	2.0249	3.2772	4.4179	5.7557		1.7828	1.7828	3.5974	3.5974	4.5279	4.5279	5.9991	5.9991	6.5856
H7	1.0979	2.0831	2.6491	4.0401	5.0781	1.7828		1.7839	2.4262	3.0089	4.5480	4.1892	5.0244	5.3288	6.0396
H8	1.0979	2.0831	2.6491	4.0401	5.0781	1.7828	1.7839		3.0089	2.4262	4.1892	4.5480	5.3288	5.0244	6.0396
H9	2.6164	2.0717	1.1012	2.1645	2.7803	3.5974	2.4262	3.0089		1.7752	3.0564	2.4944	2.6010	3.1467	3.7810
H10	2.6164	2.0717	1.1012	2.1645	2.7803	3.5974	3.0089	2.4262	1.7752		2.4944	3.0564	3.1467	2.6010	3.7810
H11	3.9419	2.6108	2.1346	1.0936	2.1671	4.5279	4.5480	4.1892	3.0564	2.4944		1.7572	3.0819	2.5286	2.5105
H12	3.9419	2.6108	2.1346	1.0936	2.1671	4.5279	4.1892	4.5480	2.4944	3.0564	1.7572		2.5286	3.0819	2.5105
H13	5.0715	4.0996	2.7999	2.1797	1.0934	5.9991	5.0244	5.3288	2.6010	3.1467	3.0819	2.5286		1.7666	1.7640
H14	5.0715	4.0996	2.7999	2.1797	1.0934	5.9991	5.3288	5.0244	3.1467	2.6010	2.5286	3.0819	1.7666		1.7640
H15	5.7976	4.5620	3.4792	2.1746	1.0918	6.5856	6.0396	6.0396	3.7810	3.7810	2.5105	2.5105	1.7640	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.527	O2	C1	H6	107.141
O2	C1	H7	111.294	O2	C1	H8	111.294
O2	C3	C4	108.964	O2	C3	H9	109.827
O2	C3	H10	109.827	C3	C4	C5	112.179
C3	C4	H11	108.498	C3	C4	H12	108.498
C4	C3	H9	110.395	C4	C3	H10	110.395
C4	C5	H13	111.299	C4	C5	H14	111.299
C4	C5	H15	110.990	C5	C4	H11	110.292
C5	C4	H12	110.292	H6	C1	H7	109.201
H6	C1	H8	109.201	H7	C1	H8	108.667
H9	C3	H10	107.422	H11	C4	H12	106.915
H13	C5	H14	107.767	H13	C5	H15	107.655
H14	C5	H15	107.655

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

using model chemistry: B2PLYP/6-31+G**

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	-0.125
2	O	-0.368
3	C	-0.184
4	C	-0.132
5	C	-0.521
6	H	0.142
7	H	0.119
8	H	0.119
9	H	0.113
10	H	0.113
11	H	0.149
12	H	0.149
13	H	0.140
14	H	0.140
15	H	0.147

	x	y	z	Total
	0.269	1.270	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	9.228	-0.310	0.000
y	-0.310	7.398	0.000
z	0.000	0.000	6.979

<r²>	182.046
(<r²>)^1/2	13.492

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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