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	hartrees
Energy at 0K	-233.157589
Energy at 298.15K
HF Energy	-233.633719
Nuclear repulsion energy	189.451974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3143	23.06
2	A'	3118	3118	22.22
3	A'	3051	3051	24.58
4	A'	3036	3036	18.84
5	A'	3017	3017	62.38
6	A'	2991	2991	37.16
7	A'	1530	1530	3.27
8	A'	1512	1512	10.92
9	A'	1506	1506	3.72
10	A'	1491	1491	1.08
11	A'	1490	1490	0.06
12	A'	1432	1432	19.31
13	A'	1411	1411	2.15
14	A'	1331	1331	2.37
15	A'	1254	1254	79.86
16	A'	1208	1208	115.72
17	A'	1139	1139	5.02
18	A'	1078	1078	5.48
19	A'	1021	1021	21.62
20	A'	912	912	5.65
21	A'	449	449	0.64
22	A'	415	415	3.18
23	A'	192	192	1.26
24	A"	3111	3111	46.63
25	A"	3087	3087	1.44
26	A"	3067	3067	47.65
27	A"	3019	3019	46.44
28	A"	1501	1501	7.07
29	A"	1499	1499	7.92
30	A"	1316	1316	0.53
31	A"	1269	1269	2.42
32	A"	1205	1205	5.69
33	A"	1178	1178	0.03
34	A"	893	893	1.26
35	A"	753	753	1.20
36	A"	242	242	3.66
37	A"	197	197	0.12
38	A"	102	102	0.01
39	A"	98	98	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.645	0.000
O2	-1.266	-0.291	0.000
C3	0.000	0.321	0.000
C4	1.071	-0.747	0.000
C5	2.468	-0.144	0.000
H6	-3.249	0.094	0.000
H7	-2.272	1.285	0.889
H8	-2.272	1.285	-0.889
H9	0.105	0.966	0.885
H10	0.105	0.966	-0.885
H11	0.928	-1.382	-0.877
H12	0.928	-1.382	0.877
H13	2.627	0.480	0.881
H14	2.627	0.480	-0.881
H15	3.234	-0.919	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4021	2.3334	3.6571	4.8439	1.0877	1.0963	1.0963	2.5925	2.5925	3.9198	3.9198	5.0184	5.0184	5.7606
O2	1.4021		1.4064	2.3815	3.7378	2.0196	2.0698	2.0698	2.0597	2.0597	2.6027	2.6027	4.0656	4.0656	4.5436
C3	2.3334	1.4064		1.5128	2.5118	3.2568	2.6232	2.6232	1.1000	1.1000	2.1281	2.1281	2.7753	2.7753	3.4630
C4	3.6571	2.3815	1.5128		1.5225	4.4011	4.0119	4.0119	2.1570	2.1570	1.0915	1.0915	2.1691	2.1691	2.1695
C5	4.8439	3.7378	2.5118	1.5225		5.7224	5.0302	5.0302	2.7571	2.7571	2.1622	2.1622	1.0912	1.0912	1.0891
H6	1.0877	2.0196	3.2568	4.4011	5.7224		1.7784	1.7784	3.5763	3.5763	4.5159	4.5159	5.9541	5.9541	6.5612
H7	1.0963	2.0698	2.6232	4.0119	5.0302	1.7784		1.7783	2.3979	2.9828	4.5242	4.1653	4.9644	5.2706	5.9964
H8	1.0963	2.0698	2.6232	4.0119	5.0302	1.7784	1.7783		2.9828	2.3979	4.1653	4.5242	5.2706	4.9644	5.9964
H9	2.5925	2.0597	1.1000	2.1570	2.7571	3.5763	2.3979	2.9828		1.7698	3.0484	2.4879	2.5685	3.1171	3.7583
H10	2.5925	2.0597	1.1000	2.1570	2.7571	3.5763	2.9828	2.3979	1.7698		2.4879	3.0484	3.1171	2.5685	3.7583
H11	3.9198	2.6027	2.1281	1.0915	2.1622	4.5159	4.5242	4.1653	3.0484	2.4879		1.7535	3.0731	2.5207	2.5098
H12	3.9198	2.6027	2.1281	1.0915	2.1622	4.5159	4.1653	4.5242	2.4879	3.0484	1.7535		2.5207	3.0731	2.5098
H13	5.0184	4.0656	2.7753	2.1691	1.0912	5.9541	4.9644	5.2706	2.5685	3.1171	3.0731	2.5207		1.7623	1.7611
H14	5.0184	4.0656	2.7753	2.1691	1.0912	5.9541	5.2706	4.9644	3.1171	2.5685	2.5207	3.0731	1.7623		1.7611
H15	5.7606	4.5436	3.4630	2.1695	1.0891	6.5612	5.9964	5.9964	3.7583	3.7583	2.5098	2.5098	1.7611	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.367	O2	C1	H6	107.742
O2	C1	H7	111.293	O2	C1	H8	111.293
O2	C3	C4	109.285	O2	C3	H9	109.922
O2	C3	H10	109.922	C3	C4	C5	111.695
C3	C4	H11	108.523	C3	C4	H12	108.523
C4	C3	H9	110.292	C4	C3	H10	110.292
C4	C5	H13	111.103	C4	C5	H14	111.103
C4	C5	H15	111.262	C5	C4	H11	110.531
C5	C4	H12	110.531	H6	C1	H7	109.034
H6	C1	H8	109.034	H7	C1	H8	108.398
H9	C3	H10	107.105	H11	C4	H12	106.885
H13	C5	H14	107.698	H13	C5	H15	107.753
H14	C5	H15	107.753

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

using model chemistry: M06-2X/Def2TZVPP

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	-0.200
2	O	-0.309
3	C	-0.002
4	C	-0.163
5	C	-0.349
6	H	0.132
7	H	0.104
8	H	0.104
9	H	0.083
10	H	0.083
11	H	0.096
12	H	0.096
13	H	0.104
14	H	0.104
15	H	0.119

	x	y	z	Total
	0.259	1.082	0.000	1.112
CHELPG
AIM
ESP

	x	y	z
x	9.720	-0.421	0.000
y	-0.421	7.613	0.000
z	0.000	0.000	7.252

<r²>	179.550
(<r²>)^1/2	13.400

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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