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	hartrees
Energy at 0K	-232.324405
Energy at 298.15K
HF Energy	-232.033444
Nuclear repulsion energy	185.069221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3008	28.76
2	A'	3095	2970	38.10
3	A'	3034	2911	20.72
4	A'	3013	2891	28.21
5	A'	2990	2869	48.30
6	A'	2961	2841	32.40
7	A'	1582	1518	1.80
8	A'	1562	1499	4.60
9	A'	1556	1493	4.46
10	A'	1551	1489	4.69
11	A'	1506	1445	0.54
12	A'	1476	1416	8.23
13	A'	1453	1394	14.28
14	A'	1380	1324	4.28
15	A'	1224	1175	17.42
16	A'	1161	1114	16.33
17	A'	1105	1060	86.52
18	A'	1069	1026	2.02
19	A'	938	900	2.38
20	A'	908	871	17.70
21	A'	430	413	1.13
22	A'	406	390	3.69
23	A'	191	183	2.69
24	A"	3091	2966	75.96
25	A"	3067	2943	0.18
26	A"	3047	2923	61.68
27	A"	2994	2873	49.80
28	A"	1555	1492	6.87
29	A"	1539	1477	5.73
30	A"	1345	1291	0.04
31	A"	1299	1246	0.34
32	A"	1215	1166	5.79
33	A"	1165	1118	1.16
34	A"	935	897	1.68
35	A"	788	756	1.29
36	A"	236	226	0.12
37	A"	214	205	5.80
38	A"	112	107	3.42
39	A"	95	91	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.439	0.476	0.000
O2	-1.259	-0.384	0.000
C3	0.000	0.360	0.000
C4	1.144	-0.664	0.000
C5	2.538	0.010	0.000
H6	-3.304	-0.199	0.000
H7	-2.466	1.116	0.900
H8	-2.466	1.116	-0.900
H9	0.054	1.012	0.896
H10	0.054	1.012	-0.896
H11	1.030	-1.310	-0.886
H12	1.030	-1.310	0.886
H13	2.672	0.645	0.893
H14	2.672	0.645	-0.893
H15	3.339	-0.747	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4603	2.4418	3.7594	4.9992	1.0970	1.1053	1.1053	2.7024	2.7024	4.0009	4.0009	5.1910	5.1910	5.9057
O2	1.4603		1.4626	2.4187	3.8178	2.0534	2.1258	2.1258	2.1152	2.1152	2.6230	2.6230	4.1602	4.1602	4.6119
C3	2.4418	1.4626		1.5349	2.5624	3.3510	2.7317	2.7317	1.1089	1.1089	2.1532	2.1532	2.8314	2.8314	3.5176
C4	3.7594	2.4187	1.5349		1.5490	4.4718	4.1238	4.1238	2.1901	2.1901	1.1032	1.1032	2.2011	2.2011	2.1967
C5	4.9992	3.8178	2.5624	1.5490		5.8461	5.2034	5.2034	2.8248	2.8248	2.1923	2.1923	1.1038	1.1038	1.1018
H6	1.0970	2.0534	3.3510	4.4718	5.8461		1.8010	1.8010	3.6799	3.6799	4.5607	4.5607	6.1008	6.1008	6.6653
H7	1.1053	2.1258	2.7317	4.1238	5.2034	1.8010		1.8006	2.5215	3.0959	4.6150	4.2551	5.1590	5.4618	6.1623
H8	1.1053	2.1258	2.7317	4.1238	5.2034	1.8010	1.8006		3.0959	2.5215	4.2551	4.6150	5.4618	5.1590	6.1623
H9	2.7024	2.1152	1.1089	2.1901	2.8248	3.6799	2.5215	3.0959		1.7918	3.0854	2.5187	2.6436	3.1919	3.8324
H10	2.7024	2.1152	1.1089	2.1901	2.8248	3.6799	3.0959	2.5215	1.7918		2.5187	3.0854	3.1919	2.6436	3.8324
H11	4.0009	2.6230	2.1532	1.1032	2.1923	4.5607	4.6150	4.2551	3.0854	2.5187		1.7726	3.1123	2.5536	2.5367
H12	4.0009	2.6230	2.1532	1.1032	2.1923	4.5607	4.2551	4.6150	2.5187	3.0854	1.7726		2.5536	3.1123	2.5367
H13	5.1910	4.1602	2.8314	2.2011	1.1038	6.1008	5.1590	5.4618	2.6436	3.1919	3.1123	2.5536		1.7859	1.7834
H14	5.1910	4.1602	2.8314	2.2011	1.1038	6.1008	5.4618	5.1590	3.1919	2.6436	2.5536	3.1123	1.7859		1.7834
H15	5.9057	4.6119	3.5176	2.1967	1.1018	6.6653	6.1623	6.1623	3.8324	3.8324	2.5367	2.5367	1.7834	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.314	O2	C1	H6	105.953
O2	C1	H7	111.155	O2	C1	H8	111.155
O2	C3	C4	107.567	O2	C3	H9	109.917
O2	C3	H10	109.917	C3	C4	C5	112.386
C3	C4	H11	108.303	C3	C4	H12	108.303
C4	C3	H9	110.835	C4	C3	H10	110.835
C4	C5	H13	111.038	C4	C5	H14	111.038
C4	C5	H15	110.799	C5	C4	H11	110.373
C5	C4	H12	110.373	H6	C1	H7	109.726
H6	C1	H8	109.726	H7	C1	H8	109.081
H9	C3	H10	107.778	H11	C4	H12	106.917
H13	C5	H14	107.997	H13	C5	H15	107.918
H14	C5	H15	107.918

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

using model chemistry: CCD/6-31G

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/6-31G

States and conformations

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