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	hartrees
Energy at 0K	-232.971084
Energy at 298.15K
HF Energy	-233.392537
Nuclear repulsion energy	187.812081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3020	35.79
2	A'	3042	3011	37.56
3	A'	2973	2942	38.91
4	A'	2965	2934	23.95
5	A'	2891	2861	95.48
6	A'	2860	2830	48.73
7	A'	1495	1479	3.66
8	A'	1477	1462	10.85
9	A'	1470	1455	6.02
10	A'	1457	1442	2.94
11	A'	1442	1427	0.12
12	A'	1388	1373	20.22
13	A'	1377	1363	1.95
14	A'	1296	1282	1.49
15	A'	1197	1185	23.13
16	A'	1129	1118	134.04
17	A'	1102	1091	29.76
18	A'	1041	1030	2.50
19	A'	960	950	24.57
20	A'	890	881	7.89
21	A'	430	425	0.49
22	A'	400	396	2.94
23	A'	189	187	1.30
24	A"	3034	3002	70.20
25	A"	3005	2973	5.08
26	A"	2930	2899	78.92
27	A"	2883	2853	82.66
28	A"	1473	1458	9.87
29	A"	1449	1434	8.38
30	A"	1286	1272	0.28
31	A"	1238	1225	1.86
32	A"	1167	1155	4.82
33	A"	1140	1128	0.06
34	A"	881	872	2.32
35	A"	749	741	2.10
36	A"	243	241	2.34
37	A"	238	236	0.92
38	A"	112	111	2.93
39	A"	104	103	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	0.657	0.000
O2	-1.277	-0.291	0.000
C3	0.000	0.332	0.000
C4	1.074	-0.746	0.000
C5	2.490	-0.166	0.000
H6	-3.271	0.096	0.000
H7	-2.295	1.307	0.898
H8	-2.295	1.307	-0.898
H9	0.108	0.987	0.894
H10	0.108	0.987	-0.894
H11	0.921	-1.389	-0.883
H12	0.921	-1.389	0.883
H13	2.672	0.461	0.889
H14	2.672	0.461	-0.889
H15	3.248	-0.963	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4140	2.3492	3.6790	4.8865	1.0988	1.1096	1.1096	2.6142	2.6142	3.9385	3.9385	5.0806	5.0806	5.8056
O2	1.4140		1.4205	2.3950	3.7691	2.0316	2.0971	2.0971	2.0851	2.0851	2.6109	2.6109	4.1166	4.1166	4.5750
C3	2.3492	1.4205		1.5220	2.5394	3.2799	2.6509	2.6509	1.1131	1.1131	2.1423	2.1423	2.8187	2.8187	3.4970
C4	3.6790	2.3950	1.5220		1.5301	4.4266	4.0472	4.0472	2.1762	2.1762	1.1032	1.1032	2.1905	2.1905	2.1848
C5	4.8865	3.7691	2.5394	1.5301		5.7675	5.0871	5.0871	2.7932	2.7932	2.1769	2.1769	1.1024	1.1024	1.1004
H6	1.0988	2.0316	3.2799	4.4266	5.7675		1.7966	1.7966	3.6072	3.6072	4.5343	4.5343	6.0204	6.0204	6.6052
H7	1.1096	2.0971	2.6509	4.0472	5.0871	1.7966		1.7963	2.4245	3.0147	4.5595	4.1971	5.0389	5.3463	6.0578
H8	1.1096	2.0971	2.6509	4.0472	5.0871	1.7966	1.7963		3.0147	2.4245	4.1971	4.5595	5.3463	5.0389	6.0578
H9	2.6142	2.0851	1.1131	2.1762	2.7932	3.6072	2.4245	3.0147		1.7871	3.0761	2.5110	2.6174	3.1665	3.8032
H10	2.6142	2.0851	1.1131	2.1762	2.7932	3.6072	3.0147	2.4245	1.7871		2.5110	3.0761	3.1665	2.6174	3.8032
H11	3.9385	2.6109	2.1423	1.1032	2.1769	4.5343	4.5595	4.1971	3.0761	2.5110		1.7667	3.1028	2.5470	2.5256
H12	3.9385	2.6109	2.1423	1.1032	2.1769	4.5343	4.1971	4.5595	2.5110	3.0761	1.7667		2.5470	3.1028	2.5256
H13	5.0806	4.1166	2.8187	2.1905	1.1024	6.0204	5.0389	5.3463	2.6174	3.1665	3.1028	2.5470		1.7772	1.7749
H14	5.0806	4.1166	2.8187	2.1905	1.1024	6.0204	5.3463	5.0389	3.1665	2.6174	2.5470	3.1028	1.7772		1.7749
H15	5.8056	4.5750	3.4970	2.1848	1.1004	6.6052	6.0578	6.0578	3.8032	3.8032	2.5256	2.5256	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.953	O2	C1	H6	107.235
O2	C1	H7	111.838	O2	C1	H8	111.838
O2	C3	C4	108.917	O2	C3	H9	110.175
O2	C3	H10	110.175	C3	C4	C5	112.610
C3	C4	H11	108.331	C3	C4	H12	108.331
C4	C3	H9	110.388	C4	C3	H10	110.388
C4	C5	H13	111.598	C4	C5	H14	111.598
C4	C5	H15	111.260	C5	C4	H11	110.470
C5	C4	H12	110.470	H6	C1	H7	108.887
H6	C1	H8	108.887	H7	C1	H8	108.086
H9	C3	H10	106.787	H11	C4	H12	106.400
H13	C5	H14	107.431	H13	C5	H15	107.361
H14	C5	H15	107.361

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

using model chemistry: PBEPBE/6-311G*

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	-0.458
2	O	-0.289
3	C	-0.203
4	C	-0.448
5	C	-0.648
6	H	0.218
7	H	0.190
8	H	0.190
9	H	0.181
10	H	0.181
11	H	0.218
12	H	0.218
13	H	0.213
14	H	0.213
15	H	0.222

	x	y	z	Total
	0.198	0.991	0.000	1.010
CHELPG
AIM
ESP

	x	y	z
x	9.512	-0.479	0.000
y	-0.479	7.367	0.000
z	0.000	0.000	7.030

<r²>	182.466
(<r²>)^1/2	13.508

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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