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	hartrees
Energy at 0K	-233.559343
Energy at 298.15K
HF Energy	-233.626553
Nuclear repulsion energy	188.789703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3022	28.13
2	A'	3142	3011	31.62
3	A'	3069	2941	26.49
4	A'	3053	2926	29.73
5	A'	2997	2872	83.36
6	A'	2972	2848	44.22
7	A'	1503	1441	6.17
8	A'	1487	1425	4.55
9	A'	1479	1418	6.50
10	A'	1472	1411	2.52
11	A'	1457	1397	0.23
12	A'	1415	1356	13.35
13	A'	1398	1339	3.84
14	A'	1318	1264	3.09
15	A'	1229	1178	51.75
16	A'	1188	1138	134.63
17	A'	1130	1082	10.53
18	A'	1079	1034	3.02
19	A'	1004	962	22.97
20	A'	912	874	6.14
21	A'	441	422	0.67
22	A'	410	393	2.87
23	A'	193	185	1.30
24	A"	3134	3003	59.59
25	A"	3109	2979	1.99
26	A"	3053	2926	55.86
27	A"	3006	2881	57.41
28	A"	1479	1417	7.16
29	A"	1466	1405	8.16
30	A"	1305	1251	0.27
31	A"	1259	1206	1.83
32	A"	1187	1137	4.56
33	A"	1159	1111	0.23
34	A"	893	856	1.27
35	A"	756	725	1.73
36	A"	237	227	0.79
37	A"	224	215	2.60
38	A"	105	101	2.41
39	A"	104	99	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	0.648	0.000
O2	-1.270	-0.288	0.000
C3	0.000	0.326	0.000
C4	1.072	-0.744	0.000
C5	2.477	-0.154	0.000
H6	-3.259	0.088	0.000
H7	-2.284	1.293	0.895
H8	-2.284	1.293	-0.895
H9	0.104	0.975	0.890
H10	0.104	0.975	-0.890
H11	0.928	-1.383	-0.881
H12	0.928	-1.383	0.881
H13	2.651	0.470	0.887
H14	2.651	0.470	-0.887
H15	3.235	-0.947	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4048	2.3403	3.6647	4.8617	1.0949	1.1038	1.1038	2.6012	2.6012	3.9294	3.9294	5.0502	5.0502	5.7775
O2	1.4048		1.4107	2.3865	3.7496	2.0240	2.0804	2.0804	2.0681	2.0681	2.6096	2.6096	4.0907	4.0907	4.5533
C3	2.3403	1.4107		1.5144	2.5232	3.2677	2.6371	2.6371	1.1067	1.1067	2.1353	2.1353	2.7987	2.7987	3.4764
C4	3.6647	2.3865	1.5144		1.5232	4.4105	4.0267	4.0267	2.1643	2.1643	1.0985	1.0985	2.1796	2.1796	2.1724
C5	4.8617	3.7496	2.5232	1.5232		5.7412	5.0563	5.0563	2.7747	2.7747	2.1646	2.1646	1.0985	1.0985	1.0966
H6	1.0949	2.0240	3.2677	4.4105	5.7412		1.7895	1.7895	3.5903	3.5903	4.5250	4.5250	5.9879	5.9879	6.5761
H7	1.1038	2.0804	2.6371	4.0267	5.0563	1.7895		1.7904	2.4095	2.9987	4.5428	4.1811	5.0029	5.3108	6.0234
H8	1.1038	2.0804	2.6371	4.0267	5.0563	1.7895	1.7904		2.9987	2.4095	4.1811	4.5428	5.3108	5.0029	6.0234
H9	2.6012	2.0681	1.1067	2.1643	2.7747	3.5903	2.4095	2.9987		1.7798	3.0627	2.4986	2.5960	3.1457	3.7801
H10	2.6012	2.0681	1.1067	2.1643	2.7747	3.5903	2.9987	2.4095	1.7798		2.4986	3.0627	3.1457	2.5960	3.7801
H11	3.9294	2.6096	2.1353	1.0985	2.1646	4.5250	4.5428	4.1811	3.0627	2.4986		1.7624	3.0867	2.5302	2.5078
H12	3.9294	2.6096	2.1353	1.0985	2.1646	4.5250	4.1811	4.5428	2.4986	3.0627	1.7624		2.5302	3.0867	2.5078
H13	5.0502	4.0907	2.7987	2.1796	1.0985	5.9879	5.0029	5.3108	2.5960	3.1457	3.0867	2.5302		1.7735	1.7709
H14	5.0502	4.0907	2.7987	2.1796	1.0985	5.9879	5.3108	5.0029	3.1457	2.5960	2.5302	3.0867	1.7735		1.7709
H15	5.7775	4.5533	3.4764	2.1724	1.0966	6.5761	6.0234	6.0234	3.7801	3.7801	2.5078	2.5078	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.445	O2	C1	H6	107.494
O2	C1	H7	111.493	O2	C1	H8	111.493
O2	C3	C4	109.289	O2	C3	H9	109.887
O2	C3	H10	109.887	C3	C4	C5	112.325
C3	C4	H11	108.567	C3	C4	H12	108.567
C4	C3	H9	110.355	C4	C3	H10	110.355
C4	C5	H13	111.444	C4	C5	H14	111.444
C4	C5	H15	110.986	C5	C4	H11	110.255
C5	C4	H12	110.255	H6	C1	H7	108.957
H6	C1	H8	108.957	H7	C1	H8	108.390
H9	C3	H10	107.045	H11	C4	H12	106.687
H13	C5	H14	107.654	H13	C5	H15	107.559
H14	C5	H15	107.559

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.709
2	O	-0.566
3	C	0.829
4	C	0.504
5	C	0.391
6	H	-0.308
7	H	-0.082
8	H	-0.082
9	H	-0.294
10	H	-0.294
11	H	-0.218
12	H	-0.218
13	H	-0.116
14	H	-0.116
15	H	-0.139

	x	y	z	Total
	0.294	1.039	0.000	1.080
CHELPG
AIM
ESP

	x	y	z
x	10.313	-0.443	0.000
y	-0.443	8.138	0.000
z	0.000	0.000	7.622

<r²>	180.719
(<r²>)^1/2	13.443

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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