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	hartrees
Energy at 0K	-233.634919
Energy at 298.15K
HF Energy	-230.856411
Nuclear repulsion energy	186.509018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	2984	30.37
2	A'	3192	2970	30.32
3	A'	3152	2933	13.21
4	A'	3121	2904	22.63
5	A'	3085	2871	48.67
6	A'	3069	2856	22.90
7	A'	1653	1538	0.89
8	A'	1635	1521	9.82
9	A'	1624	1511	4.60
10	A'	1613	1501	2.55
11	A'	1570	1461	2.01
12	A'	1523	1417	12.26
13	A'	1493	1389	22.99
14	A'	1420	1321	2.25
15	A'	1265	1177	25.64
16	A'	1188	1105	22.83
17	A'	1161	1081	84.05
18	A'	1060	987	0.68
19	A'	962	895	11.46
20	A'	936	871	10.93
21	A'	436	406	1.41
22	A'	417	388	3.56
23	A'	191	178	2.83
24	A"	3202	2979	50.63
25	A"	3172	2952	4.87
26	A"	3125	2908	64.30
27	A"	3097	2882	46.13
28	A"	1623	1510	8.07
29	A"	1613	1501	5.58
30	A"	1404	1306	0.06
31	A"	1345	1252	0.78
32	A"	1258	1170	4.16
33	A"	1213	1129	0.64
34	A"	974	907	2.19
35	A"	817	760	2.32
36	A"	249	232	0.01
37	A"	237	221	4.98
38	A"	125	116	3.88
39	A"	100	93	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	-2.411	0.492	0.000
O2	-1.250	-0.376	0.000
C3	0.000	0.361	0.000
C4	1.127	-0.676	0.000
C5	2.518	-0.006	0.000
H6	-3.283	-0.159	0.000
H7	-2.437	1.132	0.889
H8	-2.437	1.132	-0.889
H9	0.072	1.003	0.887
H10	0.072	1.003	-0.887
H11	1.005	-1.308	-0.881
H12	1.005	-1.308	0.881
H13	2.643	0.621	0.886
H14	2.643	0.621	-0.886
H15	3.309	-0.758	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4496	2.4142	3.7251	4.9539	1.0881	1.0953	1.0953	2.6855	2.6855	3.9607	3.9607	5.1326	5.1326	5.8549
O2	1.4496		1.4513	2.3954	3.7861	2.0442	2.1148	2.1148	2.1065	2.1065	2.5944	2.5944	4.1154	4.1154	4.5751
C3	2.4142	1.4513		1.5314	2.5448	3.3235	2.7056	2.7056	1.0971	1.0971	2.1388	2.1388	2.7998	2.7998	3.4933
C4	3.7251	2.3954	1.5314		1.5442	4.4394	4.0932	4.0932	2.1721	2.1721	1.0911	1.0911	2.1835	2.1835	2.1842
C5	4.9539	3.7861	2.5448	1.5442		5.8026	5.1608	5.1608	2.7908	2.7908	2.1816	2.1816	1.0927	1.0927	1.0912
H6	1.0881	2.0442	3.3235	4.4394	5.8026		1.7809	1.7809	3.6593	3.6593	4.5259	4.5259	6.0423	6.0423	6.6190
H7	1.0953	2.1148	2.7056	4.0932	5.1608	1.7809		1.7771	2.5120	3.0761	4.5753	4.2193	5.1055	5.4050	6.1135
H8	1.0953	2.1148	2.7056	4.0932	5.1608	1.7809	1.7771		3.0761	2.5120	4.2193	4.5753	5.4050	5.1055	6.1135
H9	2.6855	2.1065	1.0971	2.1721	2.7908	3.6593	2.5120	3.0761		1.7738	3.0560	2.4929	2.5994	3.1463	3.7903
H10	2.6855	2.1065	1.0971	2.1721	2.7908	3.6593	3.0761	2.5120	1.7738		2.4929	3.0560	3.1463	2.5994	3.7903
H11	3.9607	2.5944	2.1388	1.0911	2.1816	4.5259	4.5753	4.2193	3.0560	2.4929		1.7615	3.0865	2.5311	2.5272
H12	3.9607	2.5944	2.1388	1.0911	2.1816	4.5259	4.2193	4.5753	2.4929	3.0560	1.7615		2.5311	3.0865	2.5272
H13	5.1326	4.1154	2.7998	2.1835	1.0927	6.0423	5.1055	5.4050	2.5994	3.1463	3.0865	2.5311		1.7714	1.7691
H14	5.1326	4.1154	2.7998	2.1835	1.0927	6.0423	5.4050	5.1055	3.1463	2.5994	2.5311	3.0865	1.7714		1.7691
H15	5.8549	4.5751	3.4933	2.1842	1.0912	6.6190	6.1135	6.1135	3.7903	3.7903	2.5272	2.5272	1.7691	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.652	O2	C1	H6	106.452
O2	C1	H7	111.649	O2	C1	H8	111.649
O2	C3	C4	106.818	O2	C3	H9	110.725
O2	C3	H10	110.725	C3	C4	C5	111.663
C3	C4	H11	108.113	C3	C4	H12	108.113
C4	C3	H9	110.359	C4	C3	H10	110.359
C4	C5	H13	110.630	C4	C5	H14	110.630
C4	C5	H15	110.773	C5	C4	H11	110.580
C5	C4	H12	110.580	H6	C1	H7	109.301
H6	C1	H8	109.301	H7	C1	H8	108.440
H9	C3	H10	107.876	H11	C4	H12	107.653
H13	C5	H14	108.310	H13	C5	H15	108.203
H14	C5	H15	108.203

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

using model chemistry: CID/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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All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: CID/3-21G*

States and conformations

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