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	hartrees
Energy at 0K	-233.159477
Energy at 298.15K
HF Energy	-233.621033
Nuclear repulsion energy	189.271996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2981	21.83
2	A'	3124	2956	22.37
3	A'	3059	2895	22.35
4	A'	3041	2877	18.98
5	A'	3021	2859	60.65
6	A'	2996	2835	36.24
7	A'	1537	1454	3.32
8	A'	1515	1434	13.52
9	A'	1510	1429	4.11
10	A'	1496	1415	0.66
11	A'	1495	1414	0.66
12	A'	1439	1362	19.04
13	A'	1417	1341	3.33
14	A'	1336	1264	1.70
15	A'	1255	1187	64.34
16	A'	1205	1140	123.52
17	A'	1141	1080	6.54
18	A'	1077	1019	5.54
19	A'	1018	963	23.90
20	A'	915	865	6.39
21	A'	449	425	0.56
22	A'	416	394	3.48
23	A'	193	183	1.47
24	A"	3118	2950	47.11
25	A"	3095	2929	0.31
26	A"	3073	2907	48.33
27	A"	3026	2863	47.31
28	A"	1504	1423	7.55
29	A"	1502	1421	9.69
30	A"	1320	1249	0.45
31	A"	1274	1205	2.54
32	A"	1207	1142	5.00
33	A"	1182	1118	0.07
34	A"	899	850	1.50
35	A"	759	718	1.15
36	A"	246	232	4.17
37	A"	201	190	0.15
38	A"	102	97	1.54
39	A"	100	95	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	0.642	0.000
O2	-1.266	-0.294	0.000
C3	0.000	0.323	0.000
C4	1.072	-0.746	0.000
C5	2.471	-0.140	0.000
H6	-3.251	0.087	0.000
H7	-2.278	1.282	0.890
H8	-2.278	1.282	-0.890
H9	0.105	0.967	0.886
H10	0.105	0.967	-0.886
H11	0.930	-1.379	-0.878
H12	0.930	-1.379	0.878
H13	2.630	0.484	0.882
H14	2.630	0.484	-0.882
H15	3.236	-0.916	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4044	2.3360	3.6595	4.8484	1.0883	1.0971	1.0971	2.5969	2.5969	3.9213	3.9213	5.0248	5.0248	5.7647
O2	1.4044		1.4087	2.3819	3.7404	2.0205	2.0730	2.0730	2.0631	2.0631	2.6023	2.6023	4.0701	4.0701	4.5453
C3	2.3360	1.4087		1.5139	2.5138	3.2592	2.6268	2.6268	1.1007	1.1007	2.1291	2.1291	2.7787	2.7787	3.4652
C4	3.6595	2.3819	1.5139		1.5241	4.4024	4.0157	4.0157	2.1576	2.1576	1.0921	1.0921	2.1718	2.1718	2.1705
C5	4.8484	3.7404	2.5138	1.5241		5.7260	5.0363	5.0363	2.7584	2.7584	2.1637	2.1637	1.0921	1.0921	1.0900
H6	1.0883	2.0205	3.2592	4.4024	5.7260		1.7791	1.7791	3.5806	3.5806	4.5162	4.5162	5.9598	5.9598	6.5639
H7	1.0971	2.0730	2.6268	4.0157	5.0363	1.7791		1.7805	2.4035	2.9888	4.5272	4.1676	4.9724	5.2789	6.0022
H8	1.0971	2.0730	2.6268	4.0157	5.0363	1.7791	1.7805		2.9888	2.4035	4.1676	4.5272	5.2789	4.9724	6.0022
H9	2.5969	2.0631	1.1007	2.1576	2.7584	3.5806	2.4035	2.9888		1.7725	3.0494	2.4873	2.5710	3.1204	3.7599
H10	2.5969	2.0631	1.1007	2.1576	2.7584	3.5806	2.9888	2.4035	1.7725		2.4873	3.0494	3.1204	2.5710	3.7599
H11	3.9213	2.6023	2.1291	1.0921	2.1637	4.5162	4.5272	4.1676	3.0494	2.4873		1.7559	3.0758	2.5225	2.5109
H12	3.9213	2.6023	2.1291	1.0921	2.1637	4.5162	4.1676	4.5272	2.4873	3.0494	1.7559		2.5225	3.0758	2.5109
H13	5.0248	4.0701	2.7787	2.1718	1.0921	5.9598	4.9724	5.2789	2.5710	3.1204	3.0758	2.5225		1.7642	1.7622
H14	5.0248	4.0701	2.7787	2.1718	1.0921	5.9598	5.2789	4.9724	3.1204	2.5710	2.5225	3.0758	1.7642		1.7622
H15	5.7647	4.5453	3.4652	2.1705	1.0900	6.5639	6.0022	6.0022	3.7599	3.7599	2.5109	2.5109	1.7622	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.279	O2	C1	H6	107.623
O2	C1	H7	111.338	O2	C1	H8	111.338
O2	C3	C4	109.127	O2	C3	H9	110.000
O2	C3	H10	110.000	C3	C4	C5	111.681
C3	C4	H11	108.490	C3	C4	H12	108.490
C4	C3	H9	110.221	C4	C3	H10	110.221
C4	C5	H13	111.152	C4	C5	H14	111.152
C4	C5	H15	111.180	C5	C4	H11	110.509
C5	C4	H12	110.509	H6	C1	H7	109.003
H6	C1	H8	109.003	H7	C1	H8	108.487
H9	C3	H10	107.257	H11	C4	H12	107.015
H13	C5	H14	107.742	H13	C5	H15	107.723
H14	C5	H15	107.723

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

using model chemistry: M06-2X/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	-0.217
2	O	-0.292
3	C	-0.101
4	C	-0.261
5	C	-0.415
6	H	0.139
7	H	0.114
8	H	0.114
9	H	0.112
10	H	0.112
11	H	0.145
12	H	0.145
13	H	0.130
14	H	0.130
15	H	0.146

	x	y	z	Total
	0.247	1.230	0.000	1.255
CHELPG
AIM
ESP

	x	y	z
x	9.191	-0.345	0.000
y	-0.345	7.333	0.000
z	0.000	0.000	7.074

<r²>	179.811
(<r²>)^1/2	13.409

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

using model chemistry: M06-2X/TZVP

States and conformations

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