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	hartrees
Energy at 0K	-233.623999
Energy at 298.15K
HF Energy	-233.654420
Nuclear repulsion energy	189.126820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2983	27.57
2	A'	3107	2974	30.09
3	A'	3037	2908	28.19
4	A'	3029	2900	23.85
5	A'	2971	2844	80.03
6	A'	2941	2816	44.26
7	A'	1519	1454	5.97
8	A'	1502	1437	6.84
9	A'	1496	1432	5.45
10	A'	1487	1423	2.66
11	A'	1473	1410	0.01
12	A'	1419	1358	15.61
13	A'	1407	1347	1.24
14	A'	1328	1272	2.60
15	A'	1231	1178	39.00
16	A'	1176	1126	150.86
17	A'	1128	1080	11.09
18	A'	1062	1017	3.56
19	A'	992	950	23.80
20	A'	910	871	6.03
21	A'	436	418	0.70
22	A'	406	388	2.92
23	A'	192	184	1.33
24	A"	3099	2966	54.09
25	A"	3071	2940	3.62
26	A"	3016	2887	55.28
27	A"	2967	2840	55.88
28	A"	1496	1432	7.85
29	A"	1483	1419	8.11
30	A"	1310	1254	0.30
31	A"	1265	1211	1.96
32	A"	1193	1142	4.83
33	A"	1167	1117	0.11
34	A"	897	859	1.34
35	A"	758	726	1.86
36	A"	240	229	0.39
37	A"	227	218	2.91
38	A"	112	107	2.79
39	A"	103	98	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	0.645	0.000
O2	-1.269	-0.285	0.000
C3	0.000	0.324	0.000
C4	1.073	-0.744	0.000
C5	2.476	-0.152	0.000
H6	-3.254	0.087	0.000
H7	-2.289	1.287	0.890
H8	-2.289	1.287	-0.890
H9	0.106	0.972	0.885
H10	0.106	0.972	-0.885
H11	0.930	-1.382	-0.876
H12	0.930	-1.382	0.876
H13	2.647	0.470	0.882
H14	2.647	0.470	-0.882
H15	3.233	-0.937	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4018	2.3400	3.6640	4.8594	1.0894	1.0985	1.0985	2.6015	2.6015	3.9273	3.9273	5.0457	5.0457	5.7722
O2	1.4018		1.4077	2.3860	3.7468	2.0196	2.0750	2.0750	2.0626	2.0626	2.6087	2.6087	4.0843	4.0843	4.5490
C3	2.3400	1.4077		1.5141	2.5211	3.2625	2.6378	2.6378	1.1018	1.1018	2.1318	2.1318	2.7938	2.7938	3.4706
C4	3.6640	2.3860	1.5141		1.5227	4.4056	4.0272	4.0272	2.1591	2.1591	1.0932	1.0932	2.1749	2.1749	2.1692
C5	4.8594	3.7468	2.5211	1.5227		5.7344	5.0560	5.0560	2.7678	2.7678	2.1608	2.1608	1.0927	1.0927	1.0908
H6	1.0894	2.0196	3.2625	4.4056	5.7344		1.7793	1.7793	3.5857	3.5857	4.5199	4.5199	5.9787	5.9787	6.5674
H7	1.0985	2.0750	2.6378	4.0272	5.0560	1.7793		1.7804	2.4157	2.9979	4.5394	4.1816	5.0030	5.3074	6.0194
H8	1.0985	2.0750	2.6378	4.0272	5.0560	1.7793	1.7804		2.9979	2.4157	4.1816	4.5394	5.3074	5.0030	6.0194
H9	2.6015	2.0626	1.1018	2.1591	2.7678	3.5857	2.4157	2.9979		1.7704	3.0531	2.4938	2.5898	3.1351	3.7690
H10	2.6015	2.0626	1.1018	2.1591	2.7678	3.5857	2.9979	2.4157	1.7704		2.4938	3.0531	3.1351	2.5898	3.7690
H11	3.9273	2.6087	2.1318	1.0932	2.1608	4.5199	4.5394	4.1816	3.0531	2.4938		1.7526	3.0771	2.5256	2.5042
H12	3.9273	2.6087	2.1318	1.0932	2.1608	4.5199	4.1816	4.5394	2.4938	3.0531	1.7526		2.5256	3.0771	2.5042
H13	5.0457	4.0843	2.7938	2.1749	1.0927	5.9787	5.0030	5.3074	2.5898	3.1351	3.0771	2.5256		1.7632	1.7609
H14	5.0457	4.0843	2.7938	2.1749	1.0927	5.9787	5.3074	5.0030	3.1351	2.5898	2.5256	3.0771	1.7632		1.7609
H15	5.7722	4.5490	3.4706	2.1692	1.0908	6.5674	6.0194	6.0194	3.7690	3.7690	2.5042	2.5042	1.7609	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.795	O2	C1	H6	107.662
O2	C1	H7	111.603	O2	C1	H8	111.603
O2	C3	C4	109.449	O2	C3	H9	109.962
O2	C3	H10	109.962	C3	C4	C5	112.237
C3	C4	H11	108.620	C3	C4	H12	108.620
C4	C3	H9	110.263	C4	C3	H10	110.263
C4	C5	H13	111.467	C4	C5	H14	111.467
C4	C5	H15	111.121	C5	C4	H11	110.308
C5	C4	H12	110.308	H6	C1	H7	108.821
H6	C1	H8	108.821	H7	C1	H8	108.263
H9	C3	H10	106.913	H11	C4	H12	106.562
H13	C5	H14	107.575	H13	C5	H15	107.503
H14	C5	H15	107.503

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.019
2	O	-0.616
3	C	-0.022
4	C	-0.099
5	C	-0.463
6	H	0.111
7	H	0.104
8	H	0.104
9	H	0.125
10	H	0.125
11	H	0.121
12	H	0.121
13	H	0.140
14	H	0.140
15	H	0.126

	x	y	z	Total
	0.292	1.050	0.000	1.090
CHELPG
AIM
ESP

	x	y	z
x	10.197	-0.454	0.000
y	-0.454	7.930	0.000
z	0.000	0.000	7.450

<r²>	180.356
(<r²>)^1/2	13.430

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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