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	hartrees
Energy at 0K	-232.975595
Energy at 298.15K
HF Energy	-233.347939
Nuclear repulsion energy	187.459347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3037	26.06
2	A'	3053	3035	27.63
3	A'	2972	2955	28.55
4	A'	2966	2949	24.90
5	A'	2882	2866	86.80
6	A'	2848	2832	47.29
7	A'	1454	1446	1.49
8	A'	1433	1424	7.48
9	A'	1425	1417	6.97
10	A'	1416	1408	2.52
11	A'	1405	1397	0.08
12	A'	1360	1352	21.44
13	A'	1348	1340	1.29
14	A'	1269	1262	5.25
15	A'	1178	1171	39.50
16	A'	1140	1134	145.92
17	A'	1092	1085	7.25
18	A'	1046	1040	2.32
19	A'	968	962	22.55
20	A'	885	880	7.18
21	A'	428	426	0.59
22	A'	397	394	2.47
23	A'	186	185	1.06
24	A"	3044	3026	46.96
25	A"	3012	2995	8.33
26	A"	2927	2910	66.31
27	A"	2876	2859	80.62
28	A"	1423	1414	6.70
29	A"	1400	1391	5.93
30	A"	1255	1248	0.20
31	A"	1207	1200	1.98
32	A"	1146	1139	4.69
33	A"	1115	1109	0.20
34	A"	866	861	2.11
35	A"	747	742	2.45
36	A"	243	241	1.08
37	A"	239	238	1.56
38	A"	112	111	2.21
39	A"	102	102	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	0.660	0.000
O2	-1.277	-0.288	0.000
C3	0.000	0.332	0.000
C4	1.073	-0.749	0.000
C5	2.490	-0.173	0.000
H6	-3.280	0.100	0.000
H7	-2.296	1.320	0.903
H8	-2.296	1.320	-0.903
H9	0.114	0.995	0.898
H10	0.114	0.995	-0.898
H11	0.916	-1.397	-0.889
H12	0.916	-1.397	0.889
H13	2.673	0.459	0.895
H14	2.673	0.459	-0.895
H15	3.252	-0.977	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4128	2.3477	3.6784	4.8864	1.1074	1.1187	1.1187	2.6201	2.6201	3.9401	3.9401	5.0815	5.0815	5.8123
O2	1.4128		1.4197	2.3949	3.7690	2.0399	2.1070	2.1070	2.0944	2.0944	2.6135	2.6135	4.1187	4.1187	4.5814
C3	2.3477	1.4197		1.5236	2.5409	3.2881	2.6577	2.6577	1.1218	1.1218	2.1494	2.1494	2.8219	2.8219	3.5060
C4	3.6784	2.3949	1.5236		1.5299	4.4349	4.0559	4.0559	2.1838	2.1838	1.1111	1.1111	2.1957	2.1957	2.1911
C5	4.8864	3.7690	2.5409	1.5299		5.7765	5.0945	5.0945	2.7960	2.7960	2.1832	2.1832	1.1104	1.1104	1.1081
H6	1.1074	2.0399	3.2881	4.4349	5.7765		1.8089	1.8089	3.6228	3.6228	4.5427	4.5427	6.0307	6.0307	6.6202
H7	1.1187	2.1070	2.6577	4.0559	5.0945	1.8089		1.8051	2.4319	3.0259	4.5730	4.2074	5.0437	5.3543	6.0728
H8	1.1187	2.1070	2.6577	4.0559	5.0945	1.8089	1.8051		3.0259	2.4319	4.2074	4.5730	5.3543	5.0437	6.0728
H9	2.6201	2.0944	1.1218	2.1838	2.7960	3.6228	2.4319	3.0259		1.7962	3.0917	2.5227	2.6151	3.1707	3.8139
H10	2.6201	2.0944	1.1218	2.1838	2.7960	3.6228	3.0259	2.4319	1.7962		2.5227	3.0917	3.1707	2.6151	3.8139
H11	3.9401	2.6135	2.1494	1.1111	2.1832	4.5427	4.5730	4.2074	3.0917	2.5227		1.7785	3.1167	2.5556	2.5346
H12	3.9401	2.6135	2.1494	1.1111	2.1832	4.5427	4.2074	4.5730	2.5227	3.0917	1.7785		2.5556	3.1167	2.5346
H13	5.0815	4.1187	2.8219	2.1957	1.1104	6.0307	5.0437	5.3543	2.6151	3.1707	3.1167	2.5556		1.7894	1.7883
H14	5.0815	4.1187	2.8219	2.1957	1.1104	6.0307	5.3543	5.0437	3.1707	2.6151	2.5556	3.1167	1.7894		1.7883
H15	5.8123	4.5814	3.5060	2.1911	1.1081	6.6202	6.0728	6.0728	3.8139	3.8139	2.5346	2.5346	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.960	O2	C1	H6	107.461
O2	C1	H7	112.156	O2	C1	H8	112.156
O2	C3	C4	108.866	O2	C3	H9	110.438
O2	C3	H10	110.438	C3	C4	C5	112.633
C3	C4	H11	108.314	C3	C4	H12	108.314
C4	C3	H9	110.359	C4	C3	H10	110.359
C4	C5	H13	111.538	C4	C5	H14	111.538
C4	C5	H15	111.313	C5	C4	H11	110.509
C5	C4	H12	110.509	H6	C1	H7	108.703
H6	C1	H8	108.703	H7	C1	H8	107.573
H9	C3	H10	106.370	H11	C4	H12	106.325
H13	C5	H14	107.364	H13	C5	H15	107.430
H14	C5	H15	107.430

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.074
2	O	-0.278
3	C	0.107
4	C	-0.073
5	C	-0.070
6	H	0.037
7	H	0.015
8	H	0.015
9	H	0.007
10	H	0.007
11	H	0.030
12	H	0.030
13	H	0.034
14	H	0.034
15	H	0.032

	x	y	z	Total
	0.206	0.867	0.000	0.891
CHELPG
AIM
ESP

	x	y	z
x	9.572	-0.530	0.000
y	-0.530	7.261	0.000
z	0.000	0.000	6.934

<r²>	182.577
(<r²>)^1/2	13.512

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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