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	hartrees
Energy at 0K	-230.334911
Energy at 298.15K
HF Energy	-232.384072
Nuclear repulsion energy	186.222808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3017	29.53
2	A'	3117	3008	31.24
3	A'	3071	2963	18.11
4	A'	3047	2940	22.39
5	A'	2988	2883	64.90
6	A'	2970	2866	29.63
7	A'	1593	1537	0.83
8	A'	1576	1521	14.08
9	A'	1570	1515	3.01
10	A'	1556	1502	3.79
11	A'	1511	1458	1.52
12	A'	1466	1414	11.52
13	A'	1426	1376	19.39
14	A'	1364	1316	1.70
15	A'	1209	1167	16.09
16	A'	1141	1101	3.33
17	A'	1098	1060	121.07
18	A'	1033	996	0.31
19	A'	927	894	3.49
20	A'	906	874	18.68
21	A'	424	410	1.19
22	A'	404	390	3.20
23	A'	185	179	2.34
24	A"	3123	3013	56.25
25	A"	3093	2985	1.43
26	A"	3023	2917	72.35
27	A"	2997	2892	55.81
28	A"	1569	1514	9.04
29	A"	1551	1497	6.95
30	A"	1354	1306	0.03
31	A"	1291	1245	0.62
32	A"	1203	1161	2.29
33	A"	1159	1118	0.13
34	A"	941	908	2.31
35	A"	797	769	3.49
36	A"	245	237	1.36
37	A"	239	230	2.48
38	A"	121	116	4.05
39	A"	100	97	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.407	0.498	0.000
O2	-1.253	-0.384	0.000
C3	0.000	0.360	0.000
C4	1.128	-0.676	0.000
C5	2.516	-0.006	0.000
H6	-3.287	-0.150	0.000
H7	-2.435	1.143	0.892
H8	-2.435	1.143	-0.892
H9	0.074	1.006	0.891
H10	0.074	1.006	-0.891
H11	1.007	-1.311	-0.884
H12	1.007	-1.311	0.884
H13	2.644	0.624	0.888
H14	2.644	0.624	-0.888
H15	3.311	-0.758	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4530	2.4114	3.7248	4.9492	1.0924	1.1011	1.1011	2.6847	2.6847	3.9637	3.9637	5.1307	5.1307	5.8551
O2	1.4530		1.4566	2.3981	3.7876	2.0478	2.1274	2.1274	2.1173	2.1173	2.5972	2.5972	4.1219	4.1219	4.5792
C3	2.4114	1.4566		1.5308	2.5424	3.3262	2.7092	2.7092	1.1027	1.1027	2.1416	2.1416	2.8019	2.8019	3.4949
C4	3.7248	2.3981	1.5308		1.5415	4.4459	4.0985	4.0985	2.1750	2.1750	1.0953	1.0953	2.1860	2.1860	2.1852
C5	4.9492	3.7876	2.5424	1.5415		5.8048	5.1604	5.1604	2.7894	2.7894	2.1827	2.1827	1.0964	1.0964	1.0949
H6	1.0924	2.0478	3.3262	4.4459	5.8048		1.7869	1.7869	3.6638	3.6638	4.5349	4.5349	6.0471	6.0471	6.6263
H7	1.1011	2.1274	2.7092	4.0985	5.1604	1.7869		1.7833	2.5127	3.0806	4.5852	4.2276	5.1058	5.4071	6.1183
H8	1.1011	2.1274	2.7092	4.0985	5.1604	1.7869	1.7833		3.0806	2.5127	4.2276	4.5852	5.4071	5.1058	6.1183
H9	2.6847	2.1173	1.1027	2.1750	2.7894	3.6638	2.5127	3.0806		1.7811	3.0638	2.4979	2.5985	3.1489	3.7929
H10	2.6847	2.1173	1.1027	2.1750	2.7894	3.6638	3.0806	2.5127	1.7811		2.4979	3.0638	3.1489	2.5985	3.7929
H11	3.9637	2.5972	2.1416	1.0953	2.1827	4.5349	4.5852	4.2276	3.0638	2.4979		1.7673	3.0933	2.5356	2.5295
H12	3.9637	2.5972	2.1416	1.0953	2.1827	4.5349	4.2276	4.5852	2.4979	3.0638	1.7673		2.5356	3.0933	2.5295
H13	5.1307	4.1219	2.8019	2.1860	1.0964	6.0471	5.1058	5.4071	2.5985	3.1489	3.0933	2.5356		1.7761	1.7736
H14	5.1307	4.1219	2.8019	2.1860	1.0964	6.0471	5.4071	5.1058	3.1489	2.5985	2.5356	3.0933	1.7761		1.7736
H15	5.8551	4.5792	3.4949	2.1852	1.0949	6.6263	6.1183	6.1183	3.7929	3.7929	2.5295	2.5295	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.949	O2	C1	H6	106.266
O2	C1	H7	112.072	O2	C1	H8	112.072
O2	C3	C4	106.761	O2	C3	H9	110.890
O2	C3	H10	110.890	C3	C4	C5	111.692
C3	C4	H11	108.129	C3	C4	H12	108.129
C4	C3	H9	110.301	C4	C3	H10	110.301
C4	C5	H13	110.795	C4	C5	H14	110.795
C4	C5	H15	110.821	C5	C4	H11	110.597
C5	C4	H12	110.597	H6	C1	H7	109.107
H6	C1	H8	109.107	H7	C1	H8	108.148
H9	C3	H10	107.723	H11	C4	H12	107.553
H13	C5	H14	108.183	H13	C5	H15	108.068
H14	C5	H15	108.068

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

using model chemistry: B3LYP/3-21G

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	-0.309
2	O	-0.485
3	C	-0.094
4	C	-0.404
5	C	-0.563
6	H	0.203
7	H	0.171
8	H	0.171
9	H	0.168
10	H	0.168
11	H	0.204
12	H	0.204
13	H	0.187
14	H	0.187
15	H	0.194

	x	y	z	Total
	0.104	1.324	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	8.289	-0.281	0.000
y	-0.281	6.078	0.000
z	0.000	0.000	5.934

<r²>	184.659
(<r²>)^1/2	13.589

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

using model chemistry: B3LYP/3-21G

States and conformations

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