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	hartrees
Energy at 0K	-232.409907
Energy at 298.15K
HF Energy	-232.220831
Nuclear repulsion energy	189.060712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3007	32.24
2	A'	3151	2987	35.73
3	A'	3089	2928	23.50
4	A'	3067	2908	28.06
5	A'	3029	2872	68.74
6	A'	3005	2849	37.18
7	A'	1570	1488	1.27
8	A'	1543	1463	11.50
9	A'	1539	1459	3.42
10	A'	1525	1445	0.81
11	A'	1523	1444	0.31
12	A'	1481	1404	23.27
13	A'	1453	1377	1.74
14	A'	1372	1301	3.98
15	A'	1276	1210	47.09
16	A'	1208	1145	125.81
17	A'	1157	1097	8.89
18	A'	1086	1029	5.38
19	A'	1017	964	22.27
20	A'	930	881	3.90
21	A'	451	428	0.49
22	A'	418	396	3.39
23	A'	197	187	1.40
24	A"	3148	2984	67.92
25	A"	3125	2963	0.00
26	A"	3083	2922	58.81
27	A"	3039	2881	51.90
28	A"	1527	1447	5.96
29	A"	1514	1435	5.31
30	A"	1340	1270	0.47
31	A"	1300	1233	1.99
32	A"	1233	1169	7.24
33	A"	1202	1139	0.35
34	A"	925	877	1.34
35	A"	786	745	0.29
36	A"	239	227	2.65
37	A"	226	214	1.69
38	A"	105	100	0.46
39	A"	92	87	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.673	0.000
O2	-1.274	-0.285	0.000
C3	0.000	0.321	0.000
C4	1.065	-0.758	0.000
C5	2.473	-0.166	0.000
H6	-3.252	0.134	0.000
H7	-2.259	1.311	0.891
H8	-2.259	1.311	-0.891
H9	0.113	0.962	0.887
H10	0.113	0.962	-0.887
H11	0.921	-1.389	-0.880
H12	0.921	-1.389	0.880
H13	2.638	0.456	0.883
H14	2.638	0.456	-0.883
H15	3.228	-0.953	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4077	2.3328	3.6624	4.8518	1.0886	1.0969	1.0969	2.5931	2.5931	3.9294	3.9294	5.0269	5.0269	5.7680
O2	1.4077		1.4108	2.3868	3.7488	2.0215	2.0760	2.0760	2.0654	2.0654	2.6102	2.6102	4.0783	4.0783	4.5516
C3	2.3328	1.4108		1.5163	2.5201	3.2573	2.6225	2.6225	1.1000	1.1000	2.1323	2.1323	2.7850	2.7850	3.4703
C4	3.6624	2.3868	1.5163		1.5272	4.4083	4.0158	4.0158	2.1566	2.1566	1.0923	1.0923	2.1743	2.1743	2.1717
C5	4.8518	3.7488	2.5201	1.5272		5.7324	5.0363	5.0363	2.7611	2.7611	2.1631	2.1631	1.0927	1.0927	1.0909
H6	1.0886	2.0215	3.2573	4.4083	5.7324		1.7790	1.7790	3.5773	3.5773	4.5285	4.5285	5.9642	5.9642	6.5705
H7	1.0969	2.0760	2.6225	4.0158	5.0363	1.7790		1.7817	2.3981	2.9851	4.5321	4.1717	4.9710	5.2781	6.0023
H8	1.0969	2.0760	2.6225	4.0158	5.0363	1.7790	1.7817		2.9851	2.3981	4.1717	4.5321	5.2781	4.9710	6.0023
H9	2.5931	2.0654	1.1000	2.1566	2.7611	3.5773	2.3981	2.9851		1.7736	3.0497	2.4857	2.5746	3.1244	3.7621
H10	2.5931	2.0654	1.1000	2.1566	2.7611	3.5773	2.9851	2.3981	1.7736		2.4857	3.0497	3.1244	2.5746	3.7621
H11	3.9294	2.6102	2.1323	1.0923	2.1631	4.5285	4.5321	4.1717	3.0497	2.4857		1.7602	3.0758	2.5200	2.5076
H12	3.9294	2.6102	2.1323	1.0923	2.1631	4.5285	4.1717	4.5321	2.4857	3.0497	1.7602		2.5200	3.0758	2.5076
H13	5.0269	4.0783	2.7850	2.1743	1.0927	5.9642	4.9710	5.2781	2.5746	3.1244	3.0758	2.5200		1.7669	1.7643
H14	5.0269	4.0783	2.7850	2.1743	1.0927	5.9642	5.2781	4.9710	3.1244	2.5746	2.5200	3.0758	1.7669		1.7643
H15	5.7680	4.5516	3.4703	2.1717	1.0909	6.5705	6.0023	6.0023	3.7621	3.7621	2.5076	2.5076	1.7643	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.718	O2	C1	H6	107.466
O2	C1	H7	111.368	O2	C1	H8	111.368
O2	C3	C4	109.203	O2	C3	H9	110.074
O2	C3	H10	110.074	C3	C4	C5	111.791
C3	C4	H11	108.558	C3	C4	H12	108.558
C4	C3	H9	110.013	C4	C3	H10	110.013
C4	C5	H13	111.096	C4	C5	H14	111.096
C4	C5	H15	110.996	C5	C4	H11	110.224
C5	C4	H12	110.224	H6	C1	H7	108.982
H6	C1	H8	108.982	H7	C1	H8	108.619
H9	C3	H10	107.450	H11	C4	H12	107.358
H13	C5	H14	107.903	H13	C5	H15	107.799
H14	C5	H15	107.799

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

using model chemistry: CCD/TZVP

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

using model chemistry: CCD/TZVP

States and conformations

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