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	hartrees
Energy at 0K	-233.754233
Energy at 298.15K
HF Energy	-232.153772
Nuclear repulsion energy	187.694524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3138	2991
2	A'	3127	2980
3	A'	3054	2911
4	A'	3037	2895
5	A'	2982	2843
6	A'	2953	2815
7	A'	1522	1451
8	A'	1498	1428
9	A'	1496	1426
10	A'	1482	1413
11	A'	1472	1403
12	A'	1429	1362
13	A'	1409	1343
14	A'	1324	1262
15	A'	1233	1175
16	A'	1181	1125
17	A'	1128	1075
18	A'	1076	1026
19	A'	1000	954
20	A'	910	867
21	A'	443	422
22	A'	409	390
23	A'	190	181
24	A"	3121	2975
25	A"	3098	2952
26	A"	3038	2895
27	A"	2989	2849
28	A"	1489	1420
29	A"	1476	1407
30	A"	1306	1245
31	A"	1262	1203
32	A"	1198	1142
33	A"	1166	1111
34	A"	895	853
35	A"	764	728
36	A"	245	234
37	A"	235	224
38	A"	112	106
39	A"	98	94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.688	0.000
O2	-1.279	-0.280	0.000
C3	0.000	0.332	0.000
C4	1.061	-0.765	0.000
C5	2.486	-0.193	0.000
H6	-3.273	0.147	0.000
H7	-2.264	1.341	0.901
H8	-2.264	1.341	-0.901
H9	0.121	0.985	0.897
H10	0.121	0.985	-0.897
H11	0.901	-1.405	-0.890
H12	0.901	-1.405	0.890
H13	2.665	0.435	0.895
H14	2.665	0.435	-0.895
H15	3.241	-1.001	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4144	2.3380	3.6719	4.8772	1.1038	1.1132	1.1132	2.6086	2.6086	3.9361	3.9361	5.0616	5.0616	5.8029
O2	1.4144		1.4181	2.3904	3.7666	2.0388	2.0992	2.0992	2.0893	2.0893	2.6105	2.6105	4.1071	4.1071	4.5774
C3	2.3380	1.4181		1.5264	2.5411	3.2781	2.6372	2.6372	1.1164	1.1164	2.1501	2.1501	2.8129	2.8129	3.5043
C4	3.6719	2.3904	1.5264		1.5356	4.4292	4.0378	4.0378	2.1803	2.1803	1.1077	1.1077	2.1938	2.1938	2.1923
C5	4.8772	3.7666	2.5411	1.5356		5.7692	5.0724	5.0724	2.7908	2.7908	2.1848	2.1848	1.1077	1.1077	1.1057
H6	1.1038	2.0388	3.2781	4.4292	5.7692		1.8037	1.8037	3.6089	3.6089	4.5418	4.5418	6.0116	6.0116	6.6142
H7	1.1132	2.0992	2.6372	4.0378	5.0724	1.8037		1.8013	2.4112	3.0076	4.5572	4.1907	5.0114	5.3233	6.0498
H8	1.1132	2.0992	2.6372	4.0378	5.0724	1.8037	1.8013		3.0076	2.4112	4.1907	4.5572	5.3233	5.0114	6.0498
H9	2.6086	2.0893	1.1164	2.1803	2.7908	3.6089	2.4112	3.0076		1.7943	3.0851	2.5149	2.6028	3.1600	3.8060
H10	2.6086	2.0893	1.1164	2.1803	2.7908	3.6089	3.0076	2.4112	1.7943		2.5149	3.0851	3.1600	2.6028	3.8060
H11	3.9361	2.6105	2.1501	1.1077	2.1848	4.5418	4.5572	4.1907	3.0851	2.5149		1.7794	3.1115	2.5489	2.5353
H12	3.9361	2.6105	2.1501	1.1077	2.1848	4.5418	4.1907	4.5572	2.5149	3.0851	1.7794		2.5489	3.1115	2.5353
H13	5.0616	4.1071	2.8129	2.1938	1.1077	6.0116	5.0114	5.3233	2.6028	3.1600	3.1115	2.5489		1.7896	1.7876
H14	5.0616	4.1071	2.8129	2.1938	1.1077	6.0116	5.3233	5.0114	3.1600	2.6028	2.5489	3.1115	1.7896		1.7876
H15	5.8029	4.5774	3.5043	2.1923	1.1057	6.6142	6.0498	6.0498	3.8060	3.8060	2.5353	2.5353	1.7876	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.264	O2	C1	H6	107.473
O2	C1	H7	111.754	O2	C1	H8	111.754
O2	C3	C4	108.494	O2	C3	H9	110.488
O2	C3	H10	110.488	C3	C4	C5	112.167
C3	C4	H11	108.370	C3	C4	H12	108.370
C4	C3	H9	110.208	C4	C3	H10	110.208
C4	C5	H13	111.154	C4	C5	H14	111.154
C4	C5	H15	111.152	C5	C4	H11	110.441
C5	C4	H12	110.441	H6	C1	H7	108.890
H6	C1	H8	108.890	H7	C1	H8	108.016
H9	C3	H10	106.958	H11	C4	H12	106.875
H13	C5	H14	107.762	H13	C5	H15	107.726
H14	C5	H15	107.726

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

using model chemistry: QCISD(T)/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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All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

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