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	hartrees
Energy at 0K	-233.549605
Energy at 298.15K
HF Energy	-233.692765
Nuclear repulsion energy	189.505171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	28.41
2	A'	3131	3131	29.15
3	A'	3061	3061	28.31
4	A'	3051	3051	22.67
5	A'	2993	2993	75.83
6	A'	2964	2964	42.36
7	A'	1527	1527	4.84
8	A'	1508	1508	8.06
9	A'	1503	1503	5.00
10	A'	1492	1492	2.07
11	A'	1481	1481	0.00
12	A'	1430	1430	16.90
13	A'	1415	1415	2.11
14	A'	1338	1338	2.44
15	A'	1240	1240	50.50
16	A'	1191	1191	141.53
17	A'	1137	1137	9.62
18	A'	1074	1074	3.72
19	A'	1005	1005	23.41
20	A'	917	917	6.35
21	A'	440	440	0.69
22	A'	408	408	2.80
23	A'	192	192	1.28
24	A"	3123	3123	53.45
25	A"	3095	3095	3.39
26	A"	3039	3039	55.95
27	A"	2991	2991	56.81
28	A"	1502	1502	7.69
29	A"	1488	1488	7.75
30	A"	1319	1319	0.32
31	A"	1273	1273	2.05
32	A"	1201	1201	4.86
33	A"	1174	1174	0.14
34	A"	902	902	1.53
35	A"	763	763	1.93
36	A"	240	240	0.53
37	A"	230	230	2.73
38	A"	111	111	2.19
39	A"	103	103	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.650	0.000
O2	-1.267	-0.283	0.000
C3	0.000	0.323	0.000
C4	1.068	-0.745	0.000
C5	2.469	-0.157	0.000
H6	-3.248	0.098	0.000
H7	-2.277	1.292	0.889
H8	-2.277	1.292	-0.889
H9	0.108	0.970	0.884
H10	0.108	0.970	-0.884
H11	0.924	-1.382	-0.875
H12	0.924	-1.382	0.875
H13	2.641	0.464	0.881
H14	2.641	0.464	-0.881
H15	3.225	-0.942	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3991	2.3327	3.6547	4.8469	1.0883	1.0972	1.0972	2.5945	2.5945	3.9178	3.9178	5.0315	5.0315	5.7593
O2	1.3991		1.4046	2.3806	3.7386	2.0170	2.0719	2.0719	2.0598	2.0598	2.6025	2.6025	4.0747	4.0747	4.5402
C3	2.3327	1.4046		1.5110	2.5158	3.2555	2.6297	2.6297	1.1004	1.1004	2.1277	2.1277	2.7871	2.7871	3.4645
C4	3.6547	2.3806	1.5110		1.5196	4.3975	4.0168	4.0168	2.1550	2.1550	1.0919	1.0919	2.1705	2.1705	2.1658
C5	4.8469	3.7386	2.5158	1.5196		5.7228	5.0422	5.0422	2.7615	2.7615	2.1575	2.1575	1.0915	1.0915	1.0896
H6	1.0883	2.0170	3.2555	4.3975	5.7228		1.7772	1.7772	3.5785	3.5785	4.5119	4.5119	5.9650	5.9650	6.5558
H7	1.0972	2.0719	2.6297	4.0168	5.0422	1.7772		1.7777	2.4075	2.9898	4.5289	4.1711	4.9872	5.2918	6.0051
H8	1.0972	2.0719	2.6297	4.0168	5.0422	1.7772	1.7777		2.9898	2.4075	4.1711	4.5289	5.2918	4.9872	6.0051
H9	2.5945	2.0598	1.1004	2.1550	2.7615	3.5785	2.4075	2.9898		1.7678	3.0479	2.4889	2.5821	3.1274	3.7617
H10	2.5945	2.0598	1.1004	2.1550	2.7615	3.5785	2.9898	2.4075	1.7678		2.4889	3.0479	3.1274	2.5821	3.7617
H11	3.9178	2.6025	2.1277	1.0919	2.1575	4.5119	4.5289	4.1711	3.0479	2.4889		1.7508	3.0723	2.5210	2.5011
H12	3.9178	2.6025	2.1277	1.0919	2.1575	4.5119	4.1711	4.5289	2.4889	3.0479	1.7508		2.5210	3.0723	2.5011
H13	5.0315	4.0747	2.7871	2.1705	1.0915	5.9650	4.9872	5.2918	2.5821	3.1274	3.0723	2.5210		1.7613	1.7595
H14	5.0315	4.0747	2.7871	2.1705	1.0915	5.9650	5.2918	4.9872	3.1274	2.5821	2.5210	3.0723	1.7613		1.7595
H15	5.7593	4.5402	3.4645	2.1658	1.0896	6.5558	6.0051	6.0051	3.7617	3.7617	2.5011	2.5011	1.7595	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.610	O2	C1	H6	107.708
O2	C1	H7	111.620	O2	C1	H8	111.620
O2	C3	C4	109.415	O2	C3	H9	110.030
O2	C3	H10	110.030	C3	C4	C5	112.227
C3	C4	H11	108.585	C3	C4	H12	108.585
C4	C3	H9	110.230	C4	C3	H10	110.230
C4	C5	H13	111.405	C4	C5	H14	111.405
C4	C5	H15	111.146	C5	C4	H11	110.335
C5	C4	H12	110.335	H6	C1	H7	108.810
H6	C1	H8	108.810	H7	C1	H8	108.204
H9	C3	H10	106.877	H11	C4	H12	106.587
H13	C5	H14	107.580	H13	C5	H15	107.553
H14	C5	H15	107.553

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

using model chemistry: mPW1PW91/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	-0.118
2	O	-0.290
3	C	0.030
4	C	-0.066
5	C	-0.251
6	H	0.101
7	H	0.075
8	H	0.075
9	H	0.051
10	H	0.051
11	H	0.059
12	H	0.059
13	H	0.072
14	H	0.072
15	H	0.081

	x	y	z	Total
	0.259	1.017	0.000	1.049
CHELPG
AIM
ESP

	x	y	z
x	9.833	-0.437	0.000
y	-0.437	7.667	0.000
z	0.000	0.000	7.323

<r²>	179.559
(<r²>)^1/2	13.400

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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