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	hartrees
Energy at 0K	-229.472833
Energy at 298.15K
HF Energy	-233.663840
Nuclear repulsion energy	187.978022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3019	32.31
2	A'	3104	3011	32.68
3	A'	3033	2942	26.14
4	A'	3025	2934	29.95
5	A'	2957	2869	82.72
6	A'	2928	2840	43.03
7	A'	1505	1460	1.38
8	A'	1482	1438	6.36
9	A'	1476	1432	7.39
10	A'	1466	1422	2.08
11	A'	1458	1415	0.12
12	A'	1413	1371	24.47
13	A'	1400	1358	0.84
14	A'	1321	1281	6.91
15	A'	1221	1184	48.15
16	A'	1169	1134	145.90
17	A'	1123	1089	10.45
18	A'	1061	1029	2.97
19	A'	985	955	23.93
20	A'	908	881	5.97
21	A'	437	424	0.58
22	A'	407	395	2.67
23	A'	192	186	1.17
24	A"	3095	3002	62.42
25	A"	3067	2975	5.94
26	A"	3000	2910	71.01
27	A"	2955	2866	73.31
28	A"	1472	1428	5.93
29	A"	1454	1410	5.37
30	A"	1301	1262	0.27
31	A"	1253	1215	2.05
32	A"	1186	1151	5.66
33	A"	1155	1120	0.40
34	A"	896	869	2.05
35	A"	769	746	1.71
36	A"	246	238	0.54
37	A"	236	229	2.64
38	A"	113	110	1.92
39	A"	102	99	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	0.637	0.000
O2	-1.270	-0.286	0.000
C3	0.000	0.337	0.000
C4	1.076	-0.740	0.000
C5	2.491	-0.160	0.000
H6	-3.271	0.063	0.000
H7	-2.315	1.291	0.897
H8	-2.315	1.291	-0.897
H9	0.108	0.993	0.892
H10	0.108	0.993	-0.892
H11	0.923	-1.383	-0.884
H12	0.923	-1.383	0.884
H13	2.672	0.467	0.890
H14	2.672	0.467	-0.890
H15	3.249	-0.960	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4083	2.3522	3.6763	4.8896	1.1000	1.1100	1.1100	2.6234	2.6234	3.9326	3.9326	5.0857	5.0857	5.8054
O2	1.4083		1.4145	2.3890	3.7632	2.0316	2.0941	2.0941	2.0811	2.0811	2.6065	2.6065	4.1102	4.1102	4.5682
C3	2.3522	1.4145		1.5219	2.5403	3.2825	2.6599	2.6599	1.1126	1.1126	2.1427	2.1427	2.8188	2.8188	3.4977
C4	3.6763	2.3890	1.5219		1.5296	4.4204	4.0530	4.0530	2.1754	2.1754	1.1037	1.1037	2.1897	2.1897	2.1839
C5	4.8896	3.7632	2.5403	1.5296		5.7667	5.1002	5.1002	2.7933	2.7933	2.1759	2.1759	1.1035	1.1035	1.1013
H6	1.1000	2.0316	3.2825	4.4204	5.7667		1.7961	1.7961	3.6168	3.6168	4.5239	4.5239	6.0224	6.0224	6.5994
H7	1.1100	2.0941	2.6599	4.0530	5.1002	1.7961		1.7938	2.4420	3.0272	4.5617	4.1998	5.0543	5.3608	6.0684
H8	1.1100	2.0941	2.6599	4.0530	5.1002	1.7961	1.7938		3.0272	2.4420	4.1998	4.5617	5.3608	5.0543	6.0684
H9	2.6234	2.0811	1.1126	2.1754	2.7933	3.6168	2.4420	3.0272		1.7846	3.0759	2.5112	2.6164	3.1656	3.8036
H10	2.6234	2.0811	1.1126	2.1754	2.7933	3.6168	3.0272	2.4420	1.7846		2.5112	3.0759	3.1656	2.6164	3.8036
H11	3.9326	2.6065	2.1427	1.1037	2.1759	4.5239	4.5617	4.1998	3.0759	2.5112		1.7680	3.1024	2.5453	2.5232
H12	3.9326	2.6065	2.1427	1.1037	2.1759	4.5239	4.1998	4.5617	2.5112	3.0759	1.7680		2.5453	3.1024	2.5232
H13	5.0857	4.1102	2.8188	2.1897	1.1035	6.0224	5.0543	5.3608	2.6164	3.1656	3.1024	2.5453		1.7796	1.7779
H14	5.0857	4.1102	2.8188	2.1897	1.1035	6.0224	5.3608	5.0543	3.1656	2.6164	2.5453	3.1024	1.7796		1.7779
H15	5.8054	4.5682	3.4977	2.1839	1.1013	6.5994	6.0684	6.0684	3.8036	3.8036	2.5232	2.5232	1.7779	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.873	O2	C1	H6	107.547
O2	C1	H7	111.979	O2	C1	H8	111.979
O2	C3	C4	108.838	O2	C3	H9	110.311
O2	C3	H10	110.311	C3	C4	C5	112.710
C3	C4	H11	108.335	C3	C4	H12	108.335
C4	C3	H9	110.364	C4	C3	H10	110.364
C4	C5	H13	111.506	C4	C5	H14	111.506
C4	C5	H15	111.171	C5	C4	H11	110.399
C5	C4	H12	110.399	H6	C1	H7	108.724
H6	C1	H8	108.724	H7	C1	H8	107.805
H9	C3	H10	106.645	H11	C4	H12	106.436
H13	C5	H14	107.475	H13	C5	H15	107.485
H14	C5	H15	107.485

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

using model chemistry: B3LYP/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	0.130
2	O	-0.318
3	C	0.153
4	C	-0.039
5	C	-0.031
6	H	0.025
7	H	0.003
8	H	0.003
9	H	-0.007
10	H	-0.007
11	H	0.015
12	H	0.015
13	H	0.019
14	H	0.019
15	H	0.019

	x	y	z	Total
	0.186	0.962	0.000	0.980
CHELPG
AIM
ESP

	x	y	z
x	9.160	-0.455	0.000
y	-0.455	7.014	0.000
z	0.000	0.000	6.742

<r²>	182.182
(<r²>)^1/2	13.497

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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