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	hartrees
Energy at 0K	-230.581699
Energy at 298.15K
HF Energy	-233.678756
Nuclear repulsion energy	188.456238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3001	32.91
2	A'	3108	2999	31.73
3	A'	3039	2932	31.88
4	A'	3032	2925	19.91
5	A'	2965	2861	73.32
6	A'	2934	2831	39.80
7	A'	1533	1479	1.50
8	A'	1510	1457	6.44
9	A'	1504	1451	4.66
10	A'	1491	1439	1.57
11	A'	1483	1431	0.80
12	A'	1428	1378	21.91
13	A'	1412	1363	1.24
14	A'	1335	1288	5.55
15	A'	1234	1191	38.19
16	A'	1169	1128	148.57
17	A'	1128	1089	9.91
18	A'	1055	1018	2.87
19	A'	984	950	21.10
20	A'	908	876	5.05
21	A'	438	423	0.53
22	A'	407	392	2.55
23	A'	192	185	1.21
24	A"	3100	2991	58.69
25	A"	3071	2964	5.03
26	A"	3004	2899	63.24
27	A"	2958	2854	61.55
28	A"	1502	1449	5.13
29	A"	1486	1434	4.75
30	A"	1312	1266	0.18
31	A"	1268	1224	2.16
32	A"	1204	1162	5.34
33	A"	1174	1133	0.17
34	A"	900	868	1.52
35	A"	764	737	1.43
36	A"	242	233	0.77
37	A"	237	228	2.22
38	A"	114	110	2.32
39	A"	103	100	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.648	0.000
O2	-1.270	-0.279	0.000
C3	0.000	0.335	0.000
C4	1.071	-0.747	0.000
C5	2.488	-0.168	0.000
H6	-3.262	0.083	0.000
H7	-2.304	1.297	0.891
H8	-2.304	1.297	-0.891
H9	0.112	0.985	0.886
H10	0.112	0.985	-0.886
H11	0.920	-1.385	-0.878
H12	0.920	-1.385	0.878
H13	2.666	0.454	0.884
H14	2.666	0.454	-0.884
H15	3.238	-0.964	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4053	2.3473	3.6728	4.8831	1.0930	1.1023	1.1023	2.6161	2.6161	3.9299	3.9299	5.0731	5.0731	5.7934
O2	1.4053		1.4107	2.3878	3.7600	2.0243	2.0845	2.0845	2.0723	2.0723	2.6063	2.6063	4.0999	4.0999	4.5603
C3	2.3473	1.4107		1.5225	2.5385	3.2716	2.6509	2.6509	1.1051	1.1051	2.1391	2.1391	2.8108	2.8108	3.4892
C4	3.6728	2.3878	1.5225		1.5305	4.4119	4.0451	4.0451	2.1695	2.1695	1.0960	1.0960	2.1833	2.1833	2.1779
C5	4.8831	3.7600	2.5385	1.5305		5.7555	5.0896	5.0896	2.7861	2.7861	2.1702	2.1702	1.0957	1.0957	1.0938
H6	1.0930	2.0243	3.2716	4.4119	5.7555		1.7845	1.7845	3.6031	3.6031	4.5185	4.5185	6.0045	6.0045	6.5840
H7	1.1023	2.0845	2.6509	4.0451	5.0896	1.7845		1.7824	2.4359	3.0155	4.5516	4.1935	5.0404	5.3438	6.0516
H8	1.1023	2.0845	2.6509	4.0451	5.0896	1.7845	1.7824		3.0155	2.4359	4.1935	4.5516	5.3438	5.0404	6.0516
H9	2.6161	2.0723	1.1051	2.1695	2.7861	3.6031	2.4359	3.0155		1.7727	3.0636	2.5042	2.6082	3.1523	3.7895
H10	2.6161	2.0723	1.1051	2.1695	2.7861	3.6031	3.0155	2.4359	1.7727		2.5042	3.0636	3.1523	2.6082	3.7895
H11	3.9299	2.6063	2.1391	1.0960	2.1702	4.5185	4.5516	4.1935	3.0636	2.5042		1.7569	3.0879	2.5355	2.5143
H12	3.9299	2.6063	2.1391	1.0960	2.1702	4.5185	4.1935	4.5516	2.5042	3.0636	1.7569		2.5355	3.0879	2.5143
H13	5.0731	4.0999	2.8108	2.1833	1.0957	6.0045	5.0404	5.3438	2.6082	3.1523	3.0879	2.5355		1.7679	1.7670
H14	5.0731	4.0999	2.8108	2.1833	1.0957	6.0045	5.3438	5.0404	3.1523	2.6082	2.5355	3.0879	1.7679		1.7670
H15	5.7934	4.5603	3.4892	2.1779	1.0938	6.5840	6.0516	6.0516	3.7895	3.7895	2.5143	2.5143	1.7670	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.928	O2	C1	H6	107.589
O2	C1	H7	111.894	O2	C1	H8	111.894
O2	C3	C4	108.926	O2	C3	H9	110.321
O2	C3	H10	110.321	C3	C4	C5	112.498
C3	C4	H11	108.456	C3	C4	H12	108.456
C4	C3	H9	110.303	C4	C3	H10	110.303
C4	C5	H13	111.396	C4	C5	H14	111.396
C4	C5	H15	111.083	C5	C4	H11	110.339
C5	C4	H12	110.339	H6	C1	H7	108.747
H6	C1	H8	108.747	H7	C1	H8	107.891
H9	C3	H10	106.654	H11	C4	H12	106.546
H13	C5	H14	107.555	H13	C5	H15	107.609
H14	C5	H15	107.609

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.227
2	O	-0.229
3	C	-0.027
4	C	-0.181
5	C	-0.382
6	H	0.125
7	H	0.101
8	H	0.101
9	H	0.080
10	H	0.080
11	H	0.106
12	H	0.106
13	H	0.116
14	H	0.116
15	H	0.117

	x	y	z	Total
	0.232	0.947	0.000	0.975
CHELPG
AIM
ESP

	x	y	z
x	8.950	-0.437	0.000
y	-0.437	6.807	0.000
z	0.000	0.000	6.592

<r²>	181.370
(<r²>)^1/2	13.467

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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