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	hartrees
Energy at 0K	-233.261790
Energy at 298.15K
HF Energy	-233.458431
Nuclear repulsion energy	187.497417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3047	25.61
2	A'	3162	3015	33.85
3	A'	3089	2946	23.29
4	A'	3067	2925	30.05
5	A'	3027	2886	65.34
6	A'	3000	2861	40.45
7	A'	1573	1500	3.28
8	A'	1555	1483	8.13
9	A'	1549	1477	4.39
10	A'	1543	1472	8.19
11	A'	1506	1436	0.31
12	A'	1465	1397	11.89
13	A'	1444	1377	10.93
14	A'	1371	1307	1.65
15	A'	1228	1171	20.32
16	A'	1171	1117	33.10
17	A'	1131	1079	99.43
18	A'	1091	1041	0.57
19	A'	965	920	7.23
20	A'	923	880	18.39
21	A'	431	411	1.38
22	A'	402	384	3.27
23	A'	185	177	2.49
24	A"	3155	3009	67.88
25	A"	3129	2984	0.34
26	A"	3090	2947	64.89
27	A"	3039	2898	64.09
28	A"	1550	1478	10.22
29	A"	1531	1460	9.70
30	A"	1340	1278	0.00
31	A"	1289	1230	1.22
32	A"	1213	1157	4.31
33	A"	1171	1117	0.38
34	A"	931	888	2.22
35	A"	794	757	3.21
36	A"	239	228	0.02
37	A"	220	210	4.84
38	A"	113	107	4.97
39	A"	100	95	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.399	0.481	0.000
O2	-1.245	-0.372	0.000
C3	0.000	0.350	0.000
C4	1.126	-0.663	0.000
C5	2.501	0.001	0.000
H6	-3.269	-0.173	0.000
H7	-2.426	1.120	0.891
H8	-2.426	1.120	-0.891
H9	0.059	0.999	0.887
H10	0.059	0.999	-0.887
H11	1.011	-1.306	-0.878
H12	1.011	-1.306	0.878
H13	2.638	0.631	0.884
H14	2.638	0.631	-0.884
H15	3.297	-0.747	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4346	2.4024	3.7060	4.9231	1.0880	1.0974	1.0974	2.6640	2.6640	3.9485	3.9485	5.1162	5.1162	5.8266
O2	1.4346		1.4398	2.3894	3.7647	2.0332	2.1014	2.1014	2.0902	2.0902	2.5950	2.5950	4.1073	4.1073	4.5578
C3	2.4024	1.4398		1.5148	2.5251	3.3103	2.6966	2.6966	1.1007	1.1007	2.1296	2.1296	2.7964	2.7964	3.4747
C4	3.7060	2.3894	1.5148		1.5263	4.4223	4.0733	4.0733	2.1651	2.1651	1.0939	1.0939	2.1774	2.1774	2.1723
C5	4.9231	3.7647	2.5251	1.5263		5.7722	5.1302	5.1302	2.7832	2.7832	2.1670	2.1670	1.0942	1.0942	1.0921
H6	1.0880	2.0332	3.3103	4.4223	5.7722		1.7825	1.7825	3.6379	3.6379	4.5136	4.5136	6.0265	6.0265	6.5908
H7	1.0974	2.1014	2.6966	4.0733	5.1302	1.7825		1.7822	2.4878	3.0581	4.5638	4.2072	5.0875	5.3882	6.0853
H8	1.0974	2.1014	2.6966	4.0733	5.1302	1.7825	1.7822		3.0581	2.4878	4.2072	4.5638	5.3882	5.0875	6.0853
H9	2.6640	2.0902	1.1007	2.1651	2.7832	3.6379	2.4878	3.0581		1.7747	3.0550	2.4937	2.6052	3.1502	3.7840
H10	2.6640	2.0902	1.1007	2.1651	2.7832	3.6379	3.0581	2.4878	1.7747		2.4937	3.0550	3.1502	2.6052	3.7840
H11	3.9485	2.5950	2.1296	1.0939	2.1670	4.5136	4.5638	4.2072	3.0550	2.4937		1.7550	3.0823	2.5297	2.5114
H12	3.9485	2.5950	2.1296	1.0939	2.1670	4.5136	4.2072	4.5638	2.4937	3.0550	1.7550		2.5297	3.0823	2.5114
H13	5.1162	4.1073	2.7964	2.1774	1.0942	6.0265	5.0875	5.3882	2.6052	3.1502	3.0823	2.5297		1.7672	1.7646
H14	5.1162	4.1073	2.7964	2.1774	1.0942	6.0265	5.3882	5.0875	3.1502	2.6052	2.5297	3.0823	1.7672		1.7646
H15	5.8266	4.5578	3.4747	2.1723	1.0921	6.5908	6.0853	6.0853	3.7840	3.7840	2.5114	2.5114	1.7646	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.396	O2	C1	H6	106.606
O2	C1	H7	111.494	O2	C1	H8	111.494
O2	C3	C4	107.910	O2	C3	H9	110.005
O2	C3	H10	110.005	C3	C4	C5	112.260
C3	C4	H11	108.354	C3	C4	H12	108.354
C4	C3	H9	110.746	C4	C3	H10	110.746
C4	C5	H13	111.321	C4	C5	H14	111.321
C4	C5	H15	111.035	C5	C4	H11	110.502
C5	C4	H12	110.502	H6	C1	H7	109.302
H6	C1	H8	109.302	H7	C1	H8	108.596
H9	C3	H10	107.440	H11	C4	H12	106.674
H13	C5	H14	107.720	H13	C5	H15	107.632
H14	C5	H15	107.632

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

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.199
2	O	-0.541
3	C	-0.029
4	C	-0.303
5	C	-0.474
6	H	0.178
7	H	0.143
8	H	0.143
9	H	0.137
10	H	0.137
11	H	0.171
12	H	0.171
13	H	0.153
14	H	0.153
15	H	0.161

	x	y	z	Total
	0.154	1.499	0.000	1.507
CHELPG
AIM
ESP

	x	y	z
x	8.399	-0.241	0.000
y	-0.241	6.379	0.000
z	0.000	0.000	6.228

<r²>	182.818
(<r²>)^1/2	13.521

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

using model chemistry: B1B95/6-31G

States and conformations

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