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	hartrees
Energy at 0K	-233.610780
Energy at 298.15K
HF Energy	-233.654488
Nuclear repulsion energy	188.903286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3014	29.19
2	A'	3115	3004	31.79
3	A'	3049	2940	28.07
4	A'	3036	2928	25.08
5	A'	2976	2869	80.85
6	A'	2949	2843	43.71
7	A'	1526	1472	4.06
8	A'	1505	1451	8.28
9	A'	1499	1445	6.40
10	A'	1490	1437	2.61
11	A'	1476	1424	0.07
12	A'	1428	1377	18.42
13	A'	1413	1363	2.33
14	A'	1336	1288	1.97
15	A'	1230	1186	33.18
16	A'	1170	1129	143.60
17	A'	1131	1091	18.61
18	A'	1064	1026	3.38
19	A'	988	953	25.66
20	A'	913	881	6.98
21	A'	437	421	0.63
22	A'	407	393	3.10
23	A'	193	186	1.45
24	A"	3108	2997	59.62
25	A"	3083	2973	1.87
26	A"	3022	2914	62.07
27	A"	2976	2870	62.64
28	A"	1498	1445	8.38
29	A"	1479	1426	7.76
30	A"	1316	1269	0.20
31	A"	1269	1224	2.02
32	A"	1195	1153	4.46
33	A"	1168	1126	0.13
34	A"	905	872	1.72
35	A"	767	739	1.73
36	A"	241	233	0.61
37	A"	232	224	3.23
38	A"	111	107	2.76
39	A"	103	99	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	0.644	0.000
O2	-1.270	-0.289	0.000
C3	0.000	0.326	0.000
C4	1.074	-0.742	0.000
C5	2.478	-0.151	0.000
H6	-3.257	0.084	0.000
H7	-2.294	1.287	0.891
H8	-2.294	1.287	-0.891
H9	0.107	0.973	0.886
H10	0.107	0.973	-0.886
H11	0.931	-1.379	-0.878
H12	0.931	-1.379	0.878
H13	2.651	0.471	0.883
H14	2.651	0.471	-0.883
H15	3.235	-0.938	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4052	2.3427	3.6669	4.8648	1.0903	1.0997	1.0997	2.6061	2.6061	3.9293	3.9293	5.0531	5.0531	5.7771
O2	1.4052		1.4112	2.3875	3.7511	2.0215	2.0803	2.0803	2.0680	2.0680	2.6085	2.6085	4.0909	4.0909	4.5518
C3	2.3427	1.4112		1.5143	2.5239	3.2658	2.6420	2.6420	1.1027	1.1027	2.1317	2.1317	2.7982	2.7982	3.4734
C4	3.6669	2.3875	1.5143		1.5234	4.4089	4.0316	4.0316	2.1587	2.1587	1.0939	1.0939	2.1767	2.1767	2.1700
C5	4.8648	3.7511	2.5239	1.5234		5.7401	5.0634	5.0634	2.7696	2.7696	2.1613	2.1613	1.0938	1.0938	1.0920
H6	1.0903	2.0215	3.2658	4.4089	5.7401		1.7803	1.7803	3.5909	3.5909	4.5224	4.5224	5.9863	5.9863	6.5720
H7	1.0997	2.0803	2.6420	4.0316	5.0634	1.7803		1.7823	2.4219	3.0041	4.5431	4.1847	5.0121	5.3167	6.0265
H8	1.0997	2.0803	2.6420	4.0316	5.0634	1.7803	1.7823		3.0041	2.4219	4.1847	4.5431	5.3167	5.0121	6.0265
H9	2.6061	2.0680	1.1027	2.1587	2.7696	3.5909	2.4219	3.0041		1.7725	3.0532	2.4922	2.5929	3.1388	3.7711
H10	2.6061	2.0680	1.1027	2.1587	2.7696	3.5909	3.0041	2.4219	1.7725		2.4922	3.0532	3.1388	2.5929	3.7711
H11	3.9293	2.6085	2.1317	1.0939	2.1613	4.5224	4.5431	4.1847	3.0532	2.4922		1.7550	3.0790	2.5263	2.5044
H12	3.9293	2.6085	2.1317	1.0939	2.1613	4.5224	4.1847	4.5431	2.4922	3.0532	1.7550		2.5263	3.0790	2.5044
H13	5.0531	4.0909	2.7982	2.1767	1.0938	5.9863	5.0121	5.3167	2.5929	3.1388	3.0790	2.5263		1.7652	1.7626
H14	5.0531	4.0909	2.7982	2.1767	1.0938	5.9863	5.3167	5.0121	3.1388	2.5929	2.5263	3.0790	1.7652		1.7626
H15	5.7771	4.5518	3.4734	2.1700	1.0920	6.5720	6.0265	6.0265	3.7711	3.7711	2.5044	2.5044	1.7626	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.567	O2	C1	H6	107.528
O2	C1	H7	111.722	O2	C1	H8	111.722
O2	C3	C4	109.337	O2	C3	H9	110.095
O2	C3	H10	110.095	C3	C4	C5	112.372
C3	C4	H11	108.555	C3	C4	H12	108.555
C4	C3	H9	110.156	C4	C3	H10	110.156
C4	C5	H13	111.490	C4	C5	H14	111.490
C4	C5	H15	111.065	C5	C4	H11	110.250
C5	C4	H12	110.250	H6	C1	H7	108.761
H6	C1	H8	108.761	H7	C1	H8	108.272
H9	C3	H10	106.976	H11	C4	H12	106.673
H13	C5	H14	107.598	H13	C5	H15	107.497
H14	C5	H15	107.497

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

using model chemistry: B3PW91/TZVP

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	-0.198
2	O	-0.253
3	C	-0.099
4	C	-0.174
5	C	-0.376
6	H	0.134
7	H	0.099
8	H	0.099
9	H	0.086
10	H	0.086
11	H	0.118
12	H	0.118
13	H	0.114
14	H	0.114
15	H	0.133

	x	y	z	Total
	0.247	1.151	0.000	1.177
CHELPG
AIM
ESP

	x	y	z
x	9.416	-0.364	0.000
y	-0.364	7.485	0.000
z	0.000	0.000	7.246

<r²>	180.658
(<r²>)^1/2	13.441

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

using model chemistry: B3PW91/TZVP

States and conformations

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