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	hartrees
Energy at 0K	-154.974440
Energy at 298.15K
HF Energy	-154.761955
Nuclear repulsion energy	84.056883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3143	3014	18.86	100.60	0.28	0.44
2	A₁	3004	2881	64.75	329.07	0.02	0.03
3	A₁	1529	1466	3.27	5.48	0.74	0.85
4	A₁	1499	1437	0.00	2.19	0.73	0.85
5	A₁	1277	1225	6.41	0.42	0.71	0.83
6	A₁	946	907	36.22	8.91	0.28	0.44
7	A₁	414	397	2.44	1.09	0.14	0.25
8	A₂	3046	2921	0.00	18.13	0.75	0.86
9	A₂	1502	1441	0.00	11.41	0.75	0.86
10	A₂	1173	1125	0.00	1.60	0.75	0.86
11	A₂	206	198	0.00	0.18	0.75	0.86
12	B₁	3040	2916	119.64	101.80	0.75	0.86
13	B₁	1511	1450	13.43	0.05	0.75	0.86
14	B₁	1203	1154	7.44	0.00	0.75	0.86
15	B₁	247	237	5.23	0.00	0.75	0.86
16	B₂	3141	3013	29.20	63.84	0.75	0.86
17	B₂	2995	2872	55.29	2.22	0.75	0.86
18	B₂	1514	1452	11.09	1.33	0.75	0.86
19	B₂	1469	1409	2.73	1.36	0.75	0.86
20	B₂	1205	1156	95.78	0.49	0.75	0.86
21	B₂	1126	1080	47.47	1.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.592
C2	0.000	1.169	-0.197
C3	0.000	-1.169	-0.197
H4	0.000	2.018	0.481
H5	0.000	-2.018	0.481
H6	0.889	1.218	-0.834
H7	-0.889	1.218	-0.834
H8	-0.889	-1.218	-0.834
H9	0.889	-1.218	-0.834

	O1	C2	C3	H4	H5	H6	H7	H8	H9
O1		1.4100	1.4100	2.0206	2.0206	2.0752	2.0752	2.0752	2.0752
C2	1.4100		2.3377	1.0858	3.2575	1.0946	1.0946	2.6254	2.6254
C3	1.4100	2.3377		3.2575	1.0858	2.6254	2.6254	1.0946	1.0946
H4	2.0206	1.0858	3.2575		4.0350	1.7767	1.7767	3.6036	3.6036
H5	2.0206	3.2575	1.0858	4.0350		3.6036	3.6036	1.7767	1.7767
H6	2.0752	1.0946	2.6254	1.7767	3.6036		1.7771	3.0153	2.4359
H7	2.0752	1.0946	2.6254	1.7767	3.6036	1.7771		2.4359	3.0153
H8	2.0752	2.6254	1.0946	3.6036	1.7767	3.0153	2.4359		1.7771
H9	2.0752	2.6254	1.0946	3.6036	1.7767	2.4359	3.0153	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	H4	107.402	O1	C2	H6	111.275
O1	C2	H7	111.275	O1	C3	H5	107.402
O1	C3	H8	111.275	O1	C3	H9	111.275
C2	O1	C3	111.983	H4	C2	H6	109.152
H4	C2	H7	109.152	H5	C3	H8	109.152
H5	C3	H9	109.152	H6	C2	H7	108.542
H8	C3	H9	108.542

All results from a given calculation for CH₃OCH₃ (Dimethyl ether)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	O	-0.436
2	C	-0.663
3	C	-0.663
4	H	0.306
5	H	0.306
6	H	0.288
7	H	0.288
8	H	0.288
9	H	0.288

<r²>	52.556
(<r²>)^1/2	7.250

All results from a given calculation for CH3OCH3 (Dimethyl ether)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃OCH₃ (Dimethyl ether)