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	hartrees
Energy at 0K	-233.546459
Energy at 298.15K
HF Energy	-233.617789
Nuclear repulsion energy	188.913625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3011	28.50
2	A'	3150	2998	31.12
3	A'	3076	2928	27.26
4	A'	3062	2914	30.84
5	A'	3006	2862	86.24
6	A'	2978	2835	47.40
7	A'	1534	1460	4.02
8	A'	1515	1442	9.56
9	A'	1510	1437	7.04
10	A'	1500	1428	2.26
11	A'	1486	1414	0.04
12	A'	1435	1366	18.56
13	A'	1424	1355	4.47
14	A'	1337	1273	2.48
15	A'	1242	1182	63.05
16	A'	1196	1139	126.86
17	A'	1138	1083	8.97
18	A'	1076	1024	3.73
19	A'	1005	957	26.11
20	A'	918	874	6.90
21	A'	440	419	0.71
22	A'	410	390	3.15
23	A'	194	184	1.54
24	A"	3142	2990	58.63
25	A"	3117	2967	2.12
26	A"	3060	2913	59.03
27	A"	3012	2867	64.26
28	A"	1510	1437	9.49
29	A"	1496	1424	8.81
30	A"	1320	1256	0.27
31	A"	1275	1213	2.19
32	A"	1201	1143	5.69
33	A"	1174	1118	0.13
34	A"	904	861	1.86
35	A"	766	729	1.69
36	A"	243	231	1.06
37	A"	232	221	3.40
38	A"	110	105	3.32
39	A"	104	99	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	0.640	0.000
O2	-1.268	-0.287	0.000
C3	0.000	0.329	0.000
C4	1.073	-0.741	0.000
C5	2.479	-0.152	0.000
H6	-3.255	0.074	0.000
H7	-2.296	1.283	0.892
H8	-2.296	1.283	-0.892
H9	0.105	0.976	0.887
H10	0.105	0.976	-0.887
H11	0.928	-1.379	-0.878
H12	0.928	-1.379	0.878
H13	2.652	0.471	0.883
H14	2.652	0.471	-0.883
H15	3.236	-0.940	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4039	2.3429	3.6655	4.8661	1.0909	1.1000	1.1000	2.6065	2.6065	3.9258	3.9258	5.0549	5.0549	5.7781
O2	1.4039		1.4094	2.3845	3.7491	2.0193	2.0777	2.0777	2.0658	2.0658	2.6049	2.6049	4.0889	4.0889	4.5505
C3	2.3429	1.4094		1.5158	2.5253	3.2645	2.6412	2.6412	1.1032	1.1032	2.1332	2.1332	2.7990	2.7990	3.4757
C4	3.6655	2.3845	1.5158		1.5247	4.4037	4.0302	4.0302	2.1618	2.1618	1.0950	1.0950	2.1781	2.1781	2.1717
C5	4.8661	3.7491	2.5253	1.5247		5.7380	5.0648	5.0648	2.7736	2.7736	2.1641	2.1641	1.0946	1.0946	1.0928
H6	1.0909	2.0193	3.2645	4.4037	5.7380		1.7825	1.7825	3.5905	3.5905	4.5140	4.5140	5.9856	5.9856	6.5689
H7	1.1000	2.0777	2.6412	4.0302	5.0648	1.7825		1.7845	2.4208	3.0045	4.5402	4.1807	5.0140	5.3191	6.0278
H8	1.1000	2.0777	2.6412	4.0302	5.0648	1.7825	1.7845		3.0045	2.4208	4.1807	4.5402	5.3191	5.0140	6.0278
H9	2.6065	2.0658	1.1032	2.1618	2.7736	3.5905	2.4208	3.0045		1.7747	3.0562	2.4946	2.5962	3.1426	3.7759
H10	2.6065	2.0658	1.1032	2.1618	2.7736	3.5905	3.0045	2.4208	1.7747		2.4946	3.0562	3.1426	2.5962	3.7759
H11	3.9258	2.6049	2.1332	1.0950	2.1641	4.5140	4.5402	4.1807	3.0562	2.4946		1.7565	3.0820	2.5289	2.5078
H12	3.9258	2.6049	2.1332	1.0950	2.1641	4.5140	4.1807	4.5402	2.4946	3.0562	1.7565		2.5289	3.0820	2.5078
H13	5.0549	4.0889	2.7990	2.1781	1.0946	5.9856	5.0140	5.3191	2.5962	3.1426	3.0820	2.5289		1.7669	1.7642
H14	5.0549	4.0889	2.7990	2.1781	1.0946	5.9856	5.3191	5.0140	3.1426	2.5962	2.5289	3.0820	1.7669		1.7642
H15	5.7781	4.5505	3.4757	2.1717	1.0928	6.5689	6.0278	6.0278	3.7759	3.7759	2.5078	2.5078	1.7642	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.772	O2	C1	H6	107.412
O2	C1	H7	111.576	O2	C1	H8	111.576
O2	C3	C4	109.151	O2	C3	H9	110.015
O2	C3	H10	110.015	C3	C4	C5	112.310
C3	C4	H11	108.513	C3	C4	H12	108.513
C4	C3	H9	110.270	C4	C3	H10	110.270
C4	C5	H13	111.460	C4	C5	H14	111.460
C4	C5	H15	111.064	C5	C4	H11	110.329
C5	C4	H12	110.329	H6	C1	H7	108.898
H6	C1	H8	108.898	H7	C1	H8	108.416
H9	C3	H10	107.101	H11	C4	H12	106.658
H13	C5	H14	107.620	H13	C5	H15	107.519
H14	C5	H15	107.519

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.204
2	O	-0.299
3	C	-0.301
4	C	-0.149
5	C	-0.614
6	H	0.163
7	H	0.140
8	H	0.140
9	H	0.136
10	H	0.136
11	H	0.176
12	H	0.176
13	H	0.165
14	H	0.165
15	H	0.172

	x	y	z	Total
	0.287	1.204	0.000	1.238
CHELPG
AIM
ESP

	x	y	z
x	9.215	-0.335	0.000
y	-0.335	7.405	0.000
z	0.000	0.000	7.005

<r²>	180.663
(<r²>)^1/2	13.441

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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