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	hartrees
Energy at 0K	-232.139573
Energy at 298.15K
HF Energy	-233.752370
Nuclear repulsion energy	188.473274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3107	32.30
2	A'	3088	3088	38.53
3	A'	3026	3026	28.77
4	A'	3017	3017	29.05
5	A'	2962	2962	83.67
6	A'	2933	2933	45.55
7	A'	1530	1530	3.88
8	A'	1517	1517	4.56
9	A'	1511	1511	4.48
10	A'	1501	1501	2.09
11	A'	1479	1479	0.60
12	A'	1421	1421	9.88
13	A'	1412	1412	6.47
14	A'	1330	1330	3.97
15	A'	1226	1226	22.28
16	A'	1145	1145	130.32
17	A'	1120	1120	50.37
18	A'	1047	1047	2.93
19	A'	968	968	24.10
20	A'	901	901	5.45
21	A'	425	425	0.86
22	A'	394	394	2.84
23	A'	185	185	1.31
24	A"	3082	3082	69.22
25	A"	3055	3055	2.30
26	A"	3004	3004	62.98
27	A"	2956	2956	61.26
28	A"	1512	1512	6.49
29	A"	1497	1497	6.22
30	A"	1313	1313	0.20
31	A"	1264	1264	1.42
32	A"	1194	1194	6.18
33	A"	1167	1167	0.31
34	A"	891	891	1.13
35	A"	753	753	1.23
36	A"	237	237	0.12
37	A"	224	224	2.93
38	A"	110	110	3.16
39	A"	100	100	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.634	0.000
O2	-1.272	-0.300	0.000
C3	0.000	0.328	0.000
C4	1.081	-0.740	0.000
C5	2.485	-0.134	0.000
H6	-3.262	0.067	0.000
H7	-2.298	1.274	0.892
H8	-2.298	1.274	-0.892
H9	0.096	0.973	0.887
H10	0.096	0.973	-0.887
H11	0.944	-1.376	-0.878
H12	0.944	-1.376	0.878
H13	2.649	0.490	0.883
H14	2.649	0.490	-0.883
H15	3.248	-0.914	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4124	2.3514	3.6784	4.8772	1.0894	1.0986	1.0986	2.6066	2.6066	3.9416	3.9416	5.0597	5.0597	5.7900
O2	1.4124		1.4182	2.3934	3.7604	2.0236	2.0804	2.0804	2.0687	2.0687	2.6147	2.6147	4.0955	4.0955	4.5610
C3	2.3514	1.4182		1.5191	2.5275	3.2721	2.6408	2.6408	1.1016	1.1016	2.1366	2.1366	2.7966	2.7966	3.4772
C4	3.6784	2.3934	1.5191		1.5293	4.4169	4.0337	4.0337	2.1662	2.1662	1.0934	1.0934	2.1793	2.1793	2.1738
C5	4.8772	3.7604	2.5275	1.5293		5.7503	5.0654	5.0654	2.7786	2.7786	2.1662	2.1662	1.0933	1.0933	1.0916
H6	1.0894	2.0236	3.2721	4.4169	5.7503		1.7836	1.7836	3.5893	3.5893	4.5319	4.5319	5.9909	5.9909	6.5830
H7	1.0986	2.0804	2.6408	4.0337	5.0654	1.7836		1.7840	2.4131	2.9981	4.5462	4.1875	5.0087	5.3139	6.0287
H8	1.0986	2.0804	2.6408	4.0337	5.0654	1.7836	1.7840		2.9981	2.4131	4.1875	4.5462	5.3139	5.0087	6.0287
H9	2.6066	2.0687	1.1016	2.1662	2.7786	3.5893	2.4131	2.9981		1.7746	3.0589	2.4980	2.5981	3.1439	3.7796
H10	2.6066	2.0687	1.1016	2.1662	2.7786	3.5893	2.9981	2.4131	1.7746		2.4980	3.0589	3.1439	2.5981	3.7796
H11	3.9416	2.6147	2.1366	1.0934	2.1662	4.5319	4.5462	4.1875	3.0589	2.4980		1.7564	3.0811	2.5281	2.5088
H12	3.9416	2.6147	2.1366	1.0934	2.1662	4.5319	4.1875	4.5462	2.4980	3.0589	1.7564		2.5281	3.0811	2.5088
H13	5.0597	4.0955	2.7966	2.1793	1.0933	5.9909	5.0087	5.3139	2.5981	3.1439	3.0811	2.5281		1.7660	1.7639
H14	5.0597	4.0955	2.7966	2.1793	1.0933	5.9909	5.3139	5.0087	3.1439	2.5981	2.5281	3.0811	1.7660		1.7639
H15	5.7900	4.5610	3.4772	2.1738	1.0916	6.5830	6.0287	6.0287	3.7796	3.7796	2.5088	2.5088	1.7639	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.340	O2	C1	H6	107.258
O2	C1	H7	111.275	O2	C1	H8	111.275
O2	C3	C4	109.092	O2	C3	H9	109.728
O2	C3	H10	109.728	C3	C4	C5	112.018
C3	C4	H11	108.643	C3	C4	H12	108.643
C4	C3	H9	110.481	C4	C3	H10	110.481
C4	C5	H13	111.308	C4	C5	H14	111.308
C4	C5	H15	110.973	C5	C4	H11	110.258
C5	C4	H12	110.258	H6	C1	H7	109.210
H6	C1	H8	109.210	H7	C1	H8	108.574
H9	C3	H10	107.312	H11	C4	H12	106.863
H13	C5	H14	107.734	H13	C5	H15	107.672
H14	C5	H15	107.672

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

using model chemistry: TPSSh/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	0.097
2	O	-0.645
3	C	0.062
4	C	-0.011
5	C	-0.338
6	H	0.075
7	H	0.071
8	H	0.071
9	H	0.085
10	H	0.085
11	H	0.078
12	H	0.078
13	H	0.102
14	H	0.102
15	H	0.086

	x	y	z	Total
	0.290	1.064	0.000	1.103
CHELPG
AIM
ESP

	x	y	z
x	10.410	-0.459	0.000
y	-0.459	8.031	0.000
z	0.000	0.000	7.522

<r²>	181.407
(<r²>)^1/2	13.469

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

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

States and conformations

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