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	hartrees
Energy at 0K	-233.283355
Energy at 298.15K
HF Energy	-233.587730
Nuclear repulsion energy	189.586679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3020	32.85
2	A'	3136	3011	33.83
3	A'	3067	2944	28.73
4	A'	3053	2931	26.79
5	A'	2991	2871	80.61
6	A'	2962	2844	44.75
7	A'	1532	1471	3.59
8	A'	1510	1450	9.76
9	A'	1505	1445	6.22
10	A'	1494	1435	1.83
11	A'	1482	1423	0.01
12	A'	1431	1374	18.53
13	A'	1413	1357	4.11
14	A'	1333	1280	2.16
15	A'	1241	1192	61.67
16	A'	1195	1147	132.23
17	A'	1137	1091	9.01
18	A'	1076	1033	3.80
19	A'	1009	968	24.97
20	A'	915	879	7.03
21	A'	438	420	0.75
22	A'	403	387	2.94
23	A'	188	180	1.35
24	A"	3128	3003	65.24
25	A"	3102	2978	1.99
26	A"	3038	2916	68.13
27	A"	2991	2872	70.34
28	A"	1502	1442	8.47
29	A"	1486	1427	7.86
30	A"	1316	1263	0.40
31	A"	1271	1220	2.34
32	A"	1201	1153	5.60
33	A"	1173	1126	0.11
34	A"	901	865	2.09
35	A"	767	736	1.83
36	A"	241	232	1.24
37	A"	235	226	2.35
38	A"	111	106	3.02
39	A"	103	99	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.651	0.000
O2	-1.264	-0.282	0.000
C3	0.000	0.329	0.000
C4	1.064	-0.744	0.000
C5	2.469	-0.165	0.000
H6	-3.244	0.097	0.000
H7	-2.275	1.294	0.889
H8	-2.275	1.294	-0.889
H9	0.109	0.975	0.885
H10	0.109	0.975	-0.885
H11	0.911	-1.378	-0.876
H12	0.911	-1.378	0.876
H13	2.644	0.455	0.881
H14	2.644	0.455	-0.881
H15	3.220	-0.955	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3993	2.3290	3.6476	4.8449	1.0881	1.0979	1.0979	2.5934	2.5934	3.9036	3.9036	5.0318	5.0318	5.7552
O2	1.3993		1.4041	2.3730	3.7348	2.0157	2.0729	2.0729	2.0616	2.0616	2.5883	2.5883	4.0730	4.0730	4.5342
C3	2.3290	1.4041		1.5109	2.5180	3.2519	2.6261	2.6261	1.1009	1.1009	2.1240	2.1240	2.7894	2.7894	3.4666
C4	3.6476	2.3730	1.5109		1.5197	4.3887	4.0111	4.0111	2.1559	2.1559	1.0919	1.0919	2.1703	2.1703	2.1666
C5	4.8449	3.7348	2.5180	1.5197		5.7186	5.0422	5.0422	2.7660	2.7660	2.1594	2.1594	1.0918	1.0918	1.0897
H6	1.0881	2.0157	3.2519	4.3887	5.7186		1.7778	1.7778	3.5772	3.5772	4.4953	4.4953	5.9635	5.9635	6.5487
H7	1.0979	2.0729	2.6261	4.0111	5.0422	1.7778		1.7788	2.4055	2.9891	4.5172	4.1580	4.9894	5.2942	6.0034
H8	1.0979	2.0729	2.6261	4.0111	5.0422	1.7778	1.7788		2.9891	2.4055	4.1580	4.5172	5.2942	4.9894	6.0034
H9	2.5934	2.0616	1.1009	2.1559	2.7660	3.5772	2.4055	2.9891		1.7698	3.0461	2.4856	2.5868	3.1321	3.7660
H10	2.5934	2.0616	1.1009	2.1559	2.7660	3.5772	2.9891	2.4055	1.7698		2.4856	3.0461	3.1321	2.5868	3.7660
H11	3.9036	2.5883	2.1240	1.0919	2.1594	4.4953	4.5172	4.1580	3.0461	2.4856		1.7517	3.0737	2.5221	2.5051
H12	3.9036	2.5883	2.1240	1.0919	2.1594	4.4953	4.1580	4.5172	2.4856	3.0461	1.7517		2.5221	3.0737	2.5051
H13	5.0318	4.0730	2.7894	2.1703	1.0918	5.9635	4.9894	5.2942	2.5868	3.1321	3.0737	2.5221		1.7621	1.7600
H14	5.0318	4.0730	2.7894	2.1703	1.0918	5.9635	5.2942	4.9894	3.1321	2.5868	2.5221	3.0737	1.7621		1.7600
H15	5.7552	4.5342	3.4666	2.1666	1.0897	6.5487	6.0034	6.0034	3.7660	3.7660	2.5051	2.5051	1.7600	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.356	O2	C1	H6	107.608
O2	C1	H7	111.649	O2	C1	H8	111.649
O2	C3	C4	108.934	O2	C3	H9	110.178
O2	C3	H10	110.178	C3	C4	C5	112.376
C3	C4	H11	108.306	C3	C4	H12	108.306
C4	C3	H9	110.277	C4	C3	H10	110.277
C4	C5	H13	111.364	C4	C5	H14	111.364
C4	C5	H15	111.189	C5	C4	H11	110.488
C5	C4	H12	110.488	H6	C1	H7	108.830
H6	C1	H8	108.830	H7	C1	H8	108.209
H9	C3	H10	106.987	H11	C4	H12	106.674
H13	C5	H14	107.602	H13	C5	H15	107.563
H14	C5	H15	107.563

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

using model chemistry: B1B95/6-311G**

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	-0.149
2	O	-0.352
3	C	-0.019
4	C	-0.293
5	C	-0.351
6	H	0.125
7	H	0.099
8	H	0.099
9	H	0.100
10	H	0.100
11	H	0.136
12	H	0.136
13	H	0.120
14	H	0.120
15	H	0.128

	x	y	z	Total
	0.201	1.087	0.000	1.106
CHELPG
AIM
ESP

	x	y	z
x	9.114	-0.426	0.000
y	-0.426	7.117	0.000
z	0.000	0.000	6.822

<r²>	179.236
(<r²>)^1/2	13.388

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

using model chemistry: B1B95/6-311G**

States and conformations

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