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	hartrees
Energy at 0K	-233.414210
Energy at 298.15K
HF Energy	-232.499253
Nuclear repulsion energy	190.503380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3052	15.54
2	A'	3051	3051	16.03
3	A'	2966	2966	31.99
4	A'	2960	2960	7.39
5	A'	2883	2883	71.17
6	A'	2840	2840	49.15
7	A'	1450	1450	10.95
8	A'	1432	1432	11.41
9	A'	1424	1424	3.78
10	A'	1414	1414	4.13
11	A'	1405	1405	2.30
12	A'	1359	1359	10.57
13	A'	1343	1343	6.38
14	A'	1270	1270	3.66
15	A'	1208	1208	151.44
16	A'	1177	1177	27.55
17	A'	1105	1105	4.97
18	A'	1065	1065	4.03
19	A'	1010	1010	23.96
20	A'	890	890	8.68
21	A'	440	440	0.87
22	A'	403	403	3.17
23	A'	188	188	1.26
24	A"	3034	3034	28.80
25	A"	3002	3002	4.04
26	A"	2927	2927	43.11
27	A"	2861	2861	60.32
28	A"	1424	1424	11.43
29	A"	1407	1407	11.98
30	A"	1251	1251	0.29
31	A"	1211	1211	2.40
32	A"	1150	1150	3.89
33	A"	1125	1125	0.03
34	A"	862	862	1.59
35	A"	736	736	2.95
36	A"	242	242	2.05
37	A"	237	237	0.73
38	A"	117	117	2.90
39	A"	106	106	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	0.672	0.000
O2	-1.264	-0.283	0.000
C3	0.000	0.303	0.000
C4	1.055	-0.758	0.000
C5	2.437	-0.161	0.000
H6	-3.237	0.152	0.000
H7	-2.214	1.323	0.896
H8	-2.214	1.323	-0.896
H9	0.114	0.961	0.891
H10	0.114	0.961	-0.891
H11	0.906	-1.401	-0.882
H12	0.906	-1.401	0.882
H13	2.600	0.470	0.886
H14	2.600	0.470	-0.886
H15	3.214	-0.936	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3883	2.3010	3.6202	4.7810	1.0973	1.1086	1.1086	2.5630	2.5630	3.8944	3.8944	4.9548	4.9548	5.7164
O2	1.3883		1.3929	2.3665	3.7024	2.0211	2.0698	2.0698	2.0593	2.0593	2.5948	2.5948	4.0346	4.0346	4.5255
C3	2.3010	1.3929		1.4957	2.4804	3.2409	2.5970	2.5970	1.1138	1.1138	2.1212	2.1212	2.7516	2.7516	3.4448
C4	3.6202	2.3665	1.4957		1.5051	4.3875	3.9768	3.9768	2.1521	2.1521	1.1017	1.1017	2.1634	2.1634	2.1670
C5	4.7810	3.7024	2.4804	1.5051		5.6827	4.9632	4.9632	2.7288	2.7288	2.1583	2.1583	1.1005	1.1005	1.0977
H6	1.0973	2.0211	3.2409	4.3875	5.6827		1.7945	1.7945	3.5613	3.5613	4.5116	4.5116	5.9124	5.9124	6.5429
H7	1.1086	2.0698	2.5970	3.9768	4.9632	1.7945		1.7917	2.3564	2.9575	4.5066	4.1411	4.8884	5.2032	5.9473
H8	1.1086	2.0698	2.5970	3.9768	4.9632	1.7945	1.7917		2.9575	2.3564	4.1411	4.5066	5.2032	4.8884	5.9473
H9	2.5630	2.0593	1.1138	2.1521	2.7288	3.5613	2.3564	2.9575		1.7828	3.0573	2.4904	2.5331	3.0946	3.7418
H10	2.5630	2.0593	1.1138	2.1521	2.7288	3.5613	2.9575	2.3564	1.7828		2.4904	3.0573	3.0946	2.5331	3.7418
H11	3.8944	2.5948	2.1212	1.1017	2.1583	4.5116	4.5066	4.1411	3.0573	2.4904		1.7642	3.0818	2.5238	2.5149
H12	3.8944	2.5948	2.1212	1.1017	2.1583	4.5116	4.1411	4.5066	2.4904	3.0573	1.7642		2.5238	3.0818	2.5149
H13	4.9548	4.0346	2.7516	2.1634	1.1005	5.9124	4.8884	5.2032	2.5331	3.0946	3.0818	2.5238		1.7728	1.7723
H14	4.9548	4.0346	2.7516	2.1634	1.1005	5.9124	5.2032	4.8884	3.0946	2.5331	2.5238	3.0818	1.7728		1.7723
H15	5.7164	4.5255	3.4448	2.1670	1.0977	6.5429	5.9473	5.9473	3.7418	3.7418	2.5149	2.5149	1.7723	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.654	O2	C1	H6	108.237
O2	C1	H7	111.489	O2	C1	H8	111.489
O2	C3	C4	109.977	O2	C3	H9	109.979
O2	C3	H10	109.979	C3	C4	C5	111.501
C3	C4	H11	108.560	C3	C4	H12	108.560
C4	C3	H9	110.267	C4	C3	H10	110.267
C4	C5	H13	111.304	C4	C5	H14	111.304
C4	C5	H15	111.773	C5	C4	H11	110.826
C5	C4	H12	110.826	H6	C1	H7	108.876
H6	C1	H8	108.876	H7	C1	H8	107.816
H9	C3	H10	106.313	H11	C4	H12	106.393
H13	C5	H14	107.308	H13	C5	H15	107.461
H14	C5	H15	107.461

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

using model chemistry: LSDA/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	-0.168
2	O	-0.512
3	C	-0.111
4	C	-0.260
5	C	-0.565
6	H	0.151
7	H	0.141
8	H	0.141
9	H	0.163
10	H	0.163
11	H	0.168
12	H	0.168
13	H	0.178
14	H	0.178
15	H	0.163

	x	y	z	Total
	0.313	0.948	0.000	0.999
CHELPG
AIM
ESP

	x	y	z
x	10.653	-0.502	0.000
y	-0.502	8.397	0.000
z	0.000	0.000	7.885

<r²>	177.038
(<r²>)^1/2	13.306

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

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

States and conformations

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