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	hartrees
Energy at 0K	-233.347947
Energy at 298.15K
HF Energy	-232.101903
Nuclear repulsion energy	187.095525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3027	25.21
2	A'	3146	3022	24.50
3	A'	3091	2969	16.03
4	A'	3063	2941	20.33
5	A'	3006	2887	58.08
6	A'	2987	2868	29.35
7	A'	1590	1527	1.82
8	A'	1573	1510	16.55
9	A'	1565	1503	3.84
10	A'	1550	1489	4.39
11	A'	1511	1451	0.48
12	A'	1462	1404	17.08
13	A'	1429	1372	14.27
14	A'	1362	1308	0.26
15	A'	1218	1170	20.78
16	A'	1155	1109	30.05
17	A'	1132	1087	86.48
18	A'	1061	1019	0.35
19	A'	957	920	7.54
20	A'	920	884	17.38
21	A'	431	414	1.41
22	A'	408	392	3.27
23	A'	185	178	2.57
24	A"	3150	3025	44.17
25	A"	3121	2997	1.48
26	A"	3050	2930	62.07
27	A"	3019	2900	56.33
28	A"	1565	1503	11.67
29	A"	1550	1488	9.34
30	A"	1355	1301	0.04
31	A"	1293	1241	0.95
32	A"	1207	1159	1.96
33	A"	1166	1120	0.04
34	A"	941	903	2.60
35	A"	797	765	4.69
36	A"	248	239	2.25
37	A"	243	233	1.85
38	A"	122	117	4.29
39	A"	103	99	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.383	0.517	0.000
O2	-1.250	-0.378	0.000
C3	0.000	0.350	0.000
C4	1.117	-0.685	0.000
C5	2.497	-0.016	0.000
H6	-3.276	-0.113	0.000
H7	-2.398	1.164	0.892
H8	-2.398	1.164	-0.892
H9	0.079	0.997	0.891
H10	0.079	0.997	-0.891
H11	0.994	-1.321	-0.884
H12	0.994	-1.321	0.884
H13	2.623	0.615	0.888
H14	2.623	0.615	-0.888
H15	3.296	-0.765	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4438	2.3889	3.7012	4.9091	1.0928	1.1016	1.1016	2.6619	2.6619	3.9452	3.9452	5.0850	5.0850	5.8221
O2	1.4438		1.4471	2.3876	3.7649	2.0429	2.1188	2.1188	2.1101	2.1101	2.5900	2.5900	4.0961	4.0961	4.5630
C3	2.3889	1.4471		1.5233	2.5237	3.3086	2.6845	2.6845	1.1039	1.1039	2.1360	2.1360	2.7819	2.7819	3.4797
C4	3.7012	2.3876	1.5233		1.5335	4.4306	4.0707	4.0707	2.1683	2.1683	1.0961	1.0961	2.1788	2.1788	2.1803
C5	4.9091	3.7649	2.5237	1.5335		5.7739	5.1133	5.1133	2.7688	2.7688	2.1782	2.1782	1.0971	1.0971	1.0953
H6	1.0928	2.0429	3.3086	4.4306	5.7739		1.7876	1.7876	3.6444	3.6444	4.5250	4.5250	6.0096	6.0096	6.6045
H7	1.1016	2.1188	2.6845	4.0707	5.1133	1.7876		1.7834	2.4825	3.0562	4.5642	4.2045	5.0504	5.3550	6.0775
H8	1.1016	2.1188	2.6845	4.0707	5.1133	1.7876	1.7834		3.0562	2.4825	4.2045	4.5642	5.3550	5.0504	6.0775
H9	2.6619	2.1101	1.1039	2.1683	2.7688	3.6444	2.4825	3.0562		1.7819	3.0597	2.4919	2.5722	3.1277	3.7747
H10	2.6619	2.1101	1.1039	2.1683	2.7688	3.6444	3.0562	2.4825	1.7819		2.4919	3.0597	3.1277	2.5722	3.7747
H11	3.9452	2.5900	2.1360	1.0961	2.1782	4.5250	4.5642	4.2045	3.0597	2.4919		1.7689	3.0895	2.5302	2.5281
H12	3.9452	2.5900	2.1360	1.0961	2.1782	4.5250	4.2045	4.5642	2.4919	3.0597	1.7689		2.5302	3.0895	2.5281
H13	5.0850	4.0961	2.7819	2.1788	1.0971	6.0096	5.0504	5.3550	2.5722	3.1277	3.0895	2.5302		1.7769	1.7743
H14	5.0850	4.0961	2.7819	2.1788	1.0971	6.0096	5.3550	5.0504	3.1277	2.5722	2.5302	3.0895	1.7769		1.7743
H15	5.8221	4.5630	3.4797	2.1803	1.0953	6.6045	6.0775	6.0775	3.7747	3.7747	2.5281	2.5281	1.7743	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.454	O2	C1	H6	106.479
O2	C1	H7	111.996	O2	C1	H8	111.996
O2	C3	C4	106.965	O2	C3	H9	110.905
O2	C3	H10	110.905	C3	C4	C5	111.302
C3	C4	H11	108.153	C3	C4	H12	108.153
C4	C3	H9	110.229	C4	C3	H10	110.229
C4	C5	H13	110.749	C4	C5	H14	110.749
C4	C5	H15	110.973	C5	C4	H11	110.756
C5	C4	H12	110.756	H6	C1	H7	109.107
H6	C1	H8	109.107	H7	C1	H8	108.093
H9	C3	H10	107.632	H11	C4	H12	107.586
H13	C5	H14	108.155	H13	C5	H15	108.051
H14	C5	H15	108.051

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

using model chemistry: PBE1PBE/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	-0.373
2	O	-0.498
3	C	-0.135
4	C	-0.472
5	C	-0.640
6	H	0.229
7	H	0.194
8	H	0.194
9	H	0.193
10	H	0.193
11	H	0.234
12	H	0.234
13	H	0.213
14	H	0.213
15	H	0.222

	x	y	z	Total
	0.121	1.367	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	8.152	-0.280	0.000
y	-0.280	6.070	0.000
z	0.000	0.000	5.936

<r²>	182.539
(<r²>)^1/2	13.511

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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