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	hartrees
Energy at 0K	-233.249922
Energy at 298.15K
HF Energy	-233.137930
Nuclear repulsion energy	188.513333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3013	34.08
2	A'	3158	2998	33.30
3	A'	3090	2933	26.27
4	A'	3078	2922	24.30
5	A'	3024	2871	71.34
6	A'	2993	2841	40.27
7	A'	1581	1501	0.93
8	A'	1560	1480	7.53
9	A'	1555	1476	5.11
10	A'	1544	1465	1.58
11	A'	1522	1444	1.54
12	A'	1465	1391	28.02
13	A'	1462	1387	1.20
14	A'	1367	1297	5.75
15	A'	1256	1192	38.45
16	A'	1187	1126	127.50
17	A'	1152	1093	22.47
18	A'	1078	1024	2.28
19	A'	997	946	23.18
20	A'	928	881	6.26
21	A'	444	421	0.63
22	A'	414	393	3.04
23	A'	196	186	1.50
24	A"	3152	2992	63.73
25	A"	3127	2968	3.20
26	A"	3073	2916	67.37
27	A"	3024	2870	65.49
28	A"	1553	1474	6.45
29	A"	1537	1459	4.68
30	A"	1346	1277	0.06
31	A"	1299	1233	1.49
32	A"	1230	1167	5.60
33	A"	1196	1135	0.33
34	A"	924	877	1.88
35	A"	783	743	1.32
36	A"	248	235	1.54
37	A"	242	229	2.33
38	A"	117	112	2.28
39	A"	106	100	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.329	0.636	0.000
O2	-1.268	-0.295	0.000
C3	0.000	0.335	0.000
C4	1.075	-0.738	0.000
C5	2.486	-0.149	0.000
H6	-3.258	0.065	0.000
H7	-2.304	1.280	0.891
H8	-2.304	1.280	-0.891
H9	0.104	0.983	0.886
H10	0.104	0.983	-0.886
H11	0.928	-1.374	-0.879
H12	0.928	-1.374	0.879
H13	2.656	0.474	0.884
H14	2.656	0.474	-0.884
H15	3.241	-0.939	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4112	2.3479	3.6706	4.8779	1.0909	1.0998	1.0998	2.6124	2.6124	3.9266	3.9266	5.0652	5.0652	5.7881
O2	1.4112		1.4161	2.3847	3.7566	2.0225	2.0851	2.0851	2.0743	2.0743	2.5998	2.5998	4.0954	4.0954	4.5549
C3	2.3479	1.4161		1.5194	2.5325	3.2694	2.6445	2.6445	1.1029	1.1029	2.1346	2.1346	2.8029	2.8029	3.4827
C4	3.6706	2.3847	1.5194		1.5288	4.4071	4.0353	4.0353	2.1661	2.1661	1.0947	1.0947	2.1796	2.1796	2.1754
C5	4.8779	3.7566	2.5325	1.5288		5.7480	5.0768	5.0768	2.7820	2.7820	2.1682	2.1682	1.0946	1.0946	1.0930
H6	1.0909	2.0225	3.2694	4.4071	5.7480		1.7837	1.7837	3.5965	3.5965	4.5130	4.5130	5.9941	5.9941	6.5765
H7	1.0998	2.0851	2.6445	4.0353	5.0768	1.7837		1.7822	2.4260	3.0075	4.5410	4.1820	5.0250	5.3293	6.0384
H8	1.0998	2.0851	2.6445	4.0353	5.0768	1.7837	1.7822		3.0075	2.4260	4.1820	4.5410	5.3293	5.0250	6.0384
H9	2.6124	2.0743	1.1029	2.1661	2.7820	3.5965	2.4260	3.0075		1.7729	3.0582	2.4975	2.6024	3.1475	3.7843
H10	2.6124	2.0743	1.1029	2.1661	2.7820	3.5965	3.0075	2.4260	1.7729		2.4975	3.0582	3.1475	2.6024	3.7843
H11	3.9266	2.5998	2.1346	1.0947	2.1682	4.5130	4.5410	4.1820	3.0582	2.4975		1.7573	3.0839	2.5306	2.5126
H12	3.9266	2.5998	2.1346	1.0947	2.1682	4.5130	4.1820	4.5410	2.4975	3.0582	1.7573		2.5306	3.0839	2.5126
H13	5.0652	4.0954	2.8029	2.1796	1.0946	5.9941	5.0250	5.3293	2.6024	3.1475	3.0839	2.5306		1.7678	1.7661
H14	5.0652	4.0954	2.8029	2.1796	1.0946	5.9941	5.3293	5.0250	3.1475	2.6024	2.5306	3.0839	1.7678		1.7661
H15	5.7881	4.5549	3.4827	2.1754	1.0930	6.5765	6.0384	6.0384	3.7843	3.7843	2.5126	2.5126	1.7661	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.289	O2	C1	H6	107.168
O2	C1	H7	111.672	O2	C1	H8	111.672
O2	C3	C4	108.602	O2	C3	H9	110.249
O2	C3	H10	110.249	C3	C4	C5	112.363
C3	C4	H11	108.390	C3	C4	H12	108.390
C4	C3	H9	110.381	C4	C3	H10	110.381
C4	C5	H13	111.287	C4	C5	H14	111.287
C4	C5	H15	111.045	C5	C4	H11	110.373
C5	C4	H12	110.373	H6	C1	H7	109.017
H6	C1	H8	109.017	H7	C1	H8	108.237
H9	C3	H10	106.979	H11	C4	H12	106.760
H13	C5	H14	107.705	H13	C5	H15	107.670
H14	C5	H15	107.670

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

using model chemistry: B2PLYP/6-31G*

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	-0.194
2	O	-0.487
3	C	-0.004
4	C	-0.283
5	C	-0.468
6	H	0.164
7	H	0.133
8	H	0.133
9	H	0.120
10	H	0.120
11	H	0.155
12	H	0.155
13	H	0.150
14	H	0.150
15	H	0.157

	x	y	z	Total
	0.213	1.125	0.000	1.145
CHELPG
AIM
ESP

	x	y	z
x	8.303	-0.352	0.000
y	-0.352	6.440	0.000
z	0.000	0.000	6.296

<r²>	181.086
(<r²>)^1/2	13.457

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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