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	hartrees
Energy at 0K	-233.011133
Energy at 298.15K
HF Energy	-232.312606
Nuclear repulsion energy	187.015045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3167	25.39
2	A'	3157	3157	24.86
3	A'	3119	3119	14.24
4	A'	3084	3084	20.30
5	A'	3013	3013	61.39
6	A'	3003	3003	24.57
7	A'	1595	1595	1.90
8	A'	1576	1576	16.34
9	A'	1570	1570	4.46
10	A'	1559	1559	4.93
11	A'	1523	1523	0.40
12	A'	1476	1476	18.55
13	A'	1444	1444	14.40
14	A'	1376	1376	0.18
15	A'	1225	1225	21.76
16	A'	1161	1161	21.27
17	A'	1134	1134	97.53
18	A'	1056	1056	0.40
19	A'	955	955	7.46
20	A'	926	926	18.05
21	A'	438	438	1.14
22	A'	416	416	3.69
23	A'	190	190	2.77
24	A"	3175	3175	41.45
25	A"	3144	3144	4.34
26	A"	3056	3056	60.57
27	A"	3038	3038	61.53
28	A"	1575	1575	11.92
29	A"	1561	1561	10.04
30	A"	1362	1362	0.02
31	A"	1304	1304	1.22
32	A"	1216	1216	2.04
33	A"	1176	1176	0.04
34	A"	949	949	2.65
35	A"	801	801	4.32
36	A"	249	249	4.80
37	A"	234	234	0.07
38	A"	109	109	2.42
39	A"	98	98	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.383	0.529	0.000
O2	-1.255	-0.372	0.000
C3	0.000	0.347	0.000
C4	1.117	-0.693	0.000
C5	2.501	-0.024	0.000
H6	-3.278	-0.096	0.000
H7	-2.393	1.174	0.891
H8	-2.393	1.174	-0.891
H9	0.081	0.992	0.890
H10	0.081	0.992	-0.890
H11	0.995	-1.326	-0.884
H12	0.995	-1.326	0.884
H13	2.626	0.606	0.888
H14	2.626	0.606	-0.888
H15	3.295	-0.775	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4434	2.3902	3.7071	4.9150	1.0913	1.1003	1.1003	2.6612	2.6612	3.9542	3.9542	5.0881	5.0881	5.8265
O2	1.4434		1.4465	2.3936	3.7719	2.0419	2.1160	2.1160	2.1068	2.1068	2.5993	2.5993	4.0998	4.0998	4.5685
C3	2.3902	1.4465		1.5260	2.5279	3.3081	2.6838	2.6838	1.1020	1.1020	2.1381	2.1381	2.7842	2.7842	3.4813
C4	3.7071	2.3936	1.5260		1.5371	4.4355	4.0738	4.0738	2.1684	2.1684	1.0941	1.0941	2.1801	2.1801	2.1802
C5	4.9150	3.7719	2.5279	1.5371		5.7794	5.1159	5.1159	2.7704	2.7704	2.1780	2.1780	1.0957	1.0957	1.0939
H6	1.0913	2.0419	3.3081	4.4355	5.7794		1.7863	1.7863	3.6419	3.6419	4.5342	4.5342	6.0119	6.0119	6.6088
H7	1.1003	2.1160	2.6838	4.0738	5.1159	1.7863		1.7822	2.4809	3.0540	4.5694	4.2107	5.0509	5.3550	6.0785
H8	1.1003	2.1160	2.6838	4.0738	5.1159	1.7863	1.7822		3.0540	2.4809	4.2107	4.5694	5.3550	5.0509	6.0785
H9	2.6612	2.1068	1.1020	2.1684	2.7704	3.6419	2.4809	3.0540		1.7799	3.0586	2.4918	2.5737	3.1281	3.7741
H10	2.6612	2.1068	1.1020	2.1684	2.7704	3.6419	3.0540	2.4809	1.7799		2.4918	3.0586	3.1281	2.5737	3.7741
H11	3.9542	2.5993	2.1381	1.0941	2.1780	4.5342	4.5694	4.2107	3.0586	2.4918		1.7674	3.0873	2.5284	2.5250
H12	3.9542	2.5993	2.1381	1.0941	2.1780	4.5342	4.2107	4.5694	2.4918	3.0586	1.7674		2.5284	3.0873	2.5250
H13	5.0881	4.0998	2.7842	2.1801	1.0957	6.0119	5.0509	5.3550	2.5737	3.1281	3.0873	2.5284		1.7759	1.7730
H14	5.0881	4.0998	2.7842	2.1801	1.0957	6.0119	5.3550	5.0509	3.1281	2.5737	2.5284	3.0873	1.7759		1.7730
H15	5.8265	4.5685	3.4813	2.1802	1.0939	6.6088	6.0785	6.0785	3.7741	3.7741	2.5250	2.5250	1.7730	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.604	O2	C1	H6	106.506
O2	C1	H7	111.876	O2	C1	H8	111.876
O2	C3	C4	107.241	O2	C3	H9	110.792
O2	C3	H10	110.792	C3	C4	C5	111.235
C3	C4	H11	108.256	C3	C4	H12	108.256
C4	C3	H9	110.158	C4	C3	H10	110.158
C4	C5	H13	110.686	C4	C5	H14	110.686
C4	C5	H15	110.803	C5	C4	H11	110.613
C5	C4	H12	110.613	H6	C1	H7	109.181
H6	C1	H8	109.181	H7	C1	H8	108.165
H9	C3	H10	107.718	H11	C4	H12	107.751
H13	C5	H14	108.271	H13	C5	H15	108.148
H14	C5	H15	108.148

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

using model chemistry: wB97X-D/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	-0.353
2	O	-0.509
3	C	-0.115
4	C	-0.452
5	C	-0.621
6	H	0.225
7	H	0.188
8	H	0.188
9	H	0.184
10	H	0.184
11	H	0.226
12	H	0.226
13	H	0.206
14	H	0.206
15	H	0.216

	x	y	z	Total
	0.126	1.404	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	8.001	-0.281	0.000
y	-0.281	6.042	0.000
z	0.000	0.000	5.949

<r²>	182.774
(<r²>)^1/2	13.519

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

using model chemistry: wB97X-D/3-21G

States and conformations

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