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	hartrees
Energy at 0K	-232.993084
Energy at 298.15K
HF Energy	-233.515518
Nuclear repulsion energy	187.114230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	27.21
2	A'	3159	3159	36.68
3	A'	3088	3088	23.18
4	A'	3063	3063	32.12
5	A'	3013	3013	67.14
6	A'	2988	2988	40.78
7	A'	1573	1573	3.17
8	A'	1553	1553	8.72
9	A'	1547	1547	4.45
10	A'	1543	1543	9.10
11	A'	1515	1515	0.31
12	A'	1473	1473	13.76
13	A'	1455	1455	10.43
14	A'	1380	1380	1.15
15	A'	1234	1234	24.05
16	A'	1176	1176	34.48
17	A'	1135	1135	98.80
18	A'	1086	1086	0.72
19	A'	965	965	7.81
20	A'	930	930	18.40
21	A'	440	440	1.01
22	A'	416	416	3.82
23	A'	194	194	2.65
24	A"	3153	3153	71.89
25	A"	3127	3127	0.08
26	A"	3076	3076	68.50
27	A"	3029	3029	67.29
28	A"	1554	1554	10.48
29	A"	1540	1540	10.36
30	A"	1346	1346	0.01
31	A"	1297	1297	1.57
32	A"	1218	1218	4.36
33	A"	1180	1180	0.32
34	A"	937	937	2.33
35	A"	793	793	2.77
36	A"	232	232	5.86
37	A"	219	219	0.06
38	A"	101	101	0.38
39	A"	89	89	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.401	0.492	0.000
O2	-1.251	-0.367	0.000
C3	0.000	0.348	0.000
C4	1.126	-0.673	0.000
C5	2.507	-0.006	0.000
H6	-3.275	-0.159	0.000
H7	-2.424	1.133	0.893
H8	-2.424	1.133	-0.893
H9	0.064	0.997	0.890
H10	0.064	0.997	-0.890
H11	1.012	-1.315	-0.880
H12	1.012	-1.315	0.880
H13	2.642	0.625	0.886
H14	2.642	0.625	-0.886
H15	3.302	-0.757	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4358	2.4056	3.7150	4.9331	1.0897	1.0995	1.0995	2.6686	2.6686	3.9614	3.9614	5.1222	5.1222	5.8388
O2	1.4358		1.4405	2.3967	3.7744	2.0350	2.1031	2.1031	2.0924	2.0924	2.6067	2.6067	4.1135	4.1135	4.5697
C3	2.4056	1.4405		1.5202	2.5315	3.3141	2.6997	2.6997	1.1029	1.1029	2.1368	2.1368	2.8003	2.8003	3.4824
C4	3.7150	2.3967	1.5202		1.5326	4.4314	4.0819	4.0819	2.1700	2.1700	1.0957	1.0957	2.1830	2.1830	2.1775
C5	4.9331	3.7744	2.5315	1.5326		5.7836	5.1385	5.1385	2.7868	2.7868	2.1727	2.1727	1.0963	1.0963	1.0940
H6	1.0897	2.0350	3.3141	4.4314	5.7836		1.7865	1.7865	3.6433	3.6433	4.5268	4.5268	6.0341	6.0341	6.6045
H7	1.0995	2.1031	2.6997	4.0819	5.1385	1.7865		1.7863	2.4910	3.0632	4.5765	4.2190	5.0912	5.3931	6.0958
H8	1.0995	2.1031	2.6997	4.0819	5.1385	1.7865	1.7863		3.0632	2.4910	4.2190	4.5765	5.3931	5.0912	6.0958
H9	2.6686	2.0924	1.1029	2.1700	2.7868	3.6433	2.4910	3.0632		1.7792	3.0624	2.4992	2.6052	3.1528	3.7892
H10	2.6686	2.0924	1.1029	2.1700	2.7868	3.6433	3.0632	2.4910	1.7792		2.4992	3.0624	3.1528	2.6052	3.7892
H11	3.9614	2.6067	2.1368	1.0957	2.1727	4.5268	4.5765	4.2190	3.0624	2.4992		1.7603	3.0886	2.5337	2.5161
H12	3.9614	2.6067	2.1368	1.0957	2.1727	4.5268	4.2190	4.5765	2.4992	3.0624	1.7603		2.5337	3.0886	2.5161
H13	5.1222	4.1135	2.8003	2.1830	1.0963	6.0341	5.0912	5.3931	2.6052	3.1528	3.0886	2.5337		1.7723	1.7694
H14	5.1222	4.1135	2.8003	2.1830	1.0963	6.0341	5.3931	5.0912	3.1528	2.6052	2.5337	3.0886	1.7723		1.7694
H15	5.8388	4.5697	3.4824	2.1775	1.0940	6.6045	6.0958	6.0958	3.7892	3.7892	2.5161	2.5161	1.7694	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.509	O2	C1	H6	106.570
O2	C1	H7	111.411	O2	C1	H8	111.411
O2	C3	C4	108.065	O2	C3	H9	109.996
O2	C3	H10	109.996	C3	C4	C5	112.046
C3	C4	H11	108.452	C3	C4	H12	108.452
C4	C3	H9	110.632	C4	C3	H10	110.632
C4	C5	H13	111.193	C4	C5	H14	111.193
C4	C5	H15	110.895	C5	C4	H11	110.417
C5	C4	H12	110.417	H6	C1	H7	109.379
H6	C1	H8	109.379	H7	C1	H8	108.648
H9	C3	H10	107.528	H11	C4	H12	106.890
H13	C5	H14	107.862	H13	C5	H15	107.771
H14	C5	H15	107.771

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

using model chemistry: wB97X-D/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	-0.203
2	O	-0.545
3	C	-0.022
4	C	-0.297
5	C	-0.479
6	H	0.182
7	H	0.144
8	H	0.144
9	H	0.134
10	H	0.134
11	H	0.170
12	H	0.170
13	H	0.154
14	H	0.154
15	H	0.163

	x	y	z	Total
	0.152	1.529	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	8.320	-0.240	0.000
y	-0.240	6.409	0.000
z	0.000	0.000	6.294

<r²>	183.489
(<r²>)^1/2	13.546

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

using model chemistry: wB97X-D/6-31G

States and conformations

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