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	hartrees
Energy at 0K	-44.534708
Energy at 298.15K
HF Energy	-233.606042
Nuclear repulsion energy	187.975235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3010	33.55
2	A'	3048	3002	38.24
3	A'	2982	2937	37.41
4	A'	2974	2929	27.13
5	A'	2907	2863	97.50
6	A'	2880	2836	48.73
7	A'	1491	1469	4.05
8	A'	1477	1455	3.71
9	A'	1470	1447	4.16
10	A'	1462	1439	3.13
11	A'	1443	1421	0.32
12	A'	1393	1372	13.49
13	A'	1381	1360	3.27
14	A'	1308	1288	3.27
15	A'	1197	1179	16.09
16	A'	1115	1098	70.13
17	A'	1093	1077	118.08
18	A'	1027	1011	2.69
19	A'	942	928	23.87
20	A'	892	878	6.14
21	A'	429	422	0.48
22	A'	403	397	3.15
23	A'	191	188	1.23
24	A"	3041	2994	68.78
25	A"	3013	2967	3.79
26	A"	2946	2901	66.89
27	A"	2903	2859	69.25
28	A"	1474	1452	6.30
29	A"	1455	1432	6.06
30	A"	1292	1272	0.23
31	A"	1244	1225	1.26
32	A"	1168	1150	5.04
33	A"	1142	1124	0.39
34	A"	887	873	1.34
35	A"	749	738	1.38
36	A"	238	234	0.78
37	A"	227	224	2.32
38	A"	104	103	2.22
39	A"	95	94	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-2.338	0.633	0.000
O2	-1.277	-0.306	0.000
C3	0.000	0.322	0.000
C4	1.088	-0.740	0.000
C5	2.490	-0.126	0.000
H6	-3.273	0.068	0.000
H7	-2.306	1.278	0.894
H8	-2.306	1.278	-0.894
H9	0.099	0.972	0.889
H10	0.099	0.972	-0.889
H11	0.954	-1.380	-0.880
H12	0.954	-1.380	0.880
H13	2.650	0.501	0.885
H14	2.650	0.501	-0.885
H15	3.260	-0.904	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4168	2.3583	3.6905	4.8866	1.0930	1.1027	1.1027	2.6153	2.6153	3.9575	3.9575	5.0669	5.0669	5.8044
O2	1.4168		1.4233	2.4044	3.7709	2.0309	2.0897	2.0897	2.0775	2.0775	2.6277	2.6277	4.1052	4.1052	4.5758
C3	2.3583	1.4233		1.5205	2.5296	3.2831	2.6512	2.6512	1.1053	1.1053	2.1406	2.1406	2.7991	2.7991	3.4825
C4	3.6905	2.4044	1.5205		1.5304	4.4353	4.0482	4.0482	2.1679	2.1679	1.0963	1.0963	2.1822	2.1822	2.1779
C5	4.8866	3.7709	2.5296	1.5304		5.7660	5.0760	5.0760	2.7771	2.7771	2.1692	2.1692	1.0961	1.0961	1.0944
H6	1.0930	2.0309	3.2831	4.4353	5.7660		1.7887	1.7887	3.6022	3.6022	4.5540	4.5540	6.0042	6.0042	6.6046
H7	1.1027	2.0897	2.6512	4.0482	5.0760	1.7887		1.7878	2.4237	3.0087	4.5648	4.2060	5.0159	5.3219	6.0441
H8	1.1027	2.0897	2.6512	4.0482	5.0760	1.7887	1.7878		3.0087	2.4237	4.2060	4.5648	5.3219	5.0159	6.0441
H9	2.6153	2.0775	1.1053	2.1679	2.7771	3.6022	2.4237	3.0087		1.7775	3.0647	2.5028	2.5942	3.1425	3.7815
H10	2.6153	2.0775	1.1053	2.1679	2.7771	3.6022	3.0087	2.4237	1.7775		2.5028	3.0647	3.1425	2.5942	3.7815
H11	3.9575	2.6277	2.1406	1.0963	2.1692	4.5540	4.5648	4.2060	3.0647	2.5028		1.7600	3.0867	2.5325	2.5135
H12	3.9575	2.6277	2.1406	1.0963	2.1692	4.5540	4.2060	4.5648	2.5028	3.0647	1.7600		2.5325	3.0867	2.5135
H13	5.0669	4.1052	2.7991	2.1822	1.0961	6.0042	5.0159	5.3219	2.5942	3.1425	3.0867	2.5325		1.7695	1.7685
H14	5.0669	4.1052	2.7991	2.1822	1.0961	6.0042	5.3219	5.0159	3.1425	2.5942	2.5325	3.0867	1.7695		1.7685
H15	5.8044	4.5758	3.4825	2.1779	1.0944	6.6046	6.0441	6.0441	3.7815	3.7815	2.5135	2.5135	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.271	O2	C1	H6	107.330
O2	C1	H7	111.470	O2	C1	H8	111.470
O2	C3	C4	109.478	O2	C3	H9	109.849
O2	C3	H10	109.849	C3	C4	C5	112.021
C3	C4	H11	108.690	C3	C4	H12	108.690
C4	C3	H9	110.301	C4	C3	H10	110.301
C4	C5	H13	111.298	C4	C5	H14	111.298
C4	C5	H15	111.059	C5	C4	H11	110.253
C5	C4	H12	110.253	H6	C1	H7	109.102
H6	C1	H8	109.102	H7	C1	H8	108.321
H9	C3	H10	107.033	H11	C4	H12	106.774
H13	C5	H14	107.649	H13	C5	H15	107.678
H14	C5	H15	107.678

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.491
2	O	-0.506
3	C	0.075
4	C	-0.027
5	C	-0.526
6	H	0.154
7	H	0.192
8	H	0.192
9	H	0.177
10	H	0.177
11	H	0.092
12	H	0.092
13	H	0.144
14	H	0.144
15	H	0.112

	x	y	z	Total
	0.299	0.981	0.000	1.025
CHELPG
AIM
ESP

	x	y	z
x	10.884	-0.474	0.000
y	-0.474	8.539	0.000
z	0.000	0.000	7.962

<r²>	182.419
(<r²>)^1/2	13.506

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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