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	hartrees
Energy at 0K	-231.057940
Energy at 298.15K	-231.049040
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3954	3756	105.65
2	A	3692	3508	455.58
3	A	3191	3031	13.55
4	A	3191	3031	13.65
5	A	3118	2962	0.06
6	A	3111	2956	70.14
7	A	3040	2888	46.95
8	A	3037	2885	40.40
9	A	1658	1575	39.49
10	A	1532	1456	6.61
11	A	1518	1442	10.25
12	A	1517	1441	18.10
13	A	1506	1430	0.04
14	A	1501	1425	0.34
15	A	1473	1399	1.18
16	A	1282	1218	6.99
17	A	1212	1151	6.17
18	A	1210	1150	90.33
19	A	1180	1121	0.00
20	A	1132	1075	43.36
21	A	952	904	43.32
22	A	676	642	51.65
23	A	421	400	18.60
24	A	372	353	87.21
25	A	271	258	28.63
26	A	197	187	0.12
27	A	176	167	4.07
28	A	114	108	105.60
29	A	42	40	14.61
30	A	37	35	16.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.487	-0.000	-0.498
C2	0.973	1.168	0.137
C3	0.975	-1.167	0.137
H4	0.566	-2.020	-0.395
H5	0.655	-1.203	1.181
H6	0.563	2.020	-0.395
H7	2.064	1.201	0.095
H8	0.653	1.204	1.181
H9	2.066	-1.199	0.095
O10	-2.245	-0.000	0.172
H11	-1.354	-0.001	-0.211
H12	-2.835	-0.003	-0.583

	O1	C2	C3	H4	H5	H6	H7	H8	H9	O10	H11	H12
O1		1.4152	1.4152	2.0242	2.0726	2.0242	2.0698	2.0726	2.0698	2.8126	1.8632	3.3222
C2	1.4152		2.3344	3.2572	2.6102	1.0853	1.0925	1.0928	2.6072	3.4236	2.6270	4.0479
C3	1.4152	2.3344		1.0853	1.0928	3.2571	2.6069	2.6104	1.0925	3.4251	2.6282	4.0479
H4	2.0242	3.2572	1.0853		1.7772	4.0401	3.5863	3.5894	1.7788	3.5076	2.7931	3.9584
H5	2.0726	2.6102	1.0928	1.7772		3.5894	2.9911	2.4072	1.7808	3.2981	2.7244	4.0904
H6	2.0242	1.0853	3.2571	4.0401	3.5894		1.7788	1.7772	3.5863	3.5056	2.7915	3.9587
H7	2.0698	1.0925	2.6069	3.5863	2.9911	1.7788		1.7808	2.4003	4.4743	3.6365	5.0899
H8	2.0726	1.0928	2.6104	3.5894	2.4072	1.7772	1.7808		2.9919	3.2962	2.7230	4.0899
H9	2.0698	2.6072	1.0925	1.7788	1.7808	3.5863	2.4003	2.9919		4.4755	3.6374	5.0899
O10	2.8126	3.4236	3.4251	3.5076	3.2981	3.5056	4.4743	3.2962	4.4755		0.9694	0.9577
H11	1.8632	2.6270	2.6282	2.7931	2.7244	2.7915	3.6365	2.7230	3.6374	0.9694		1.5263
H12	3.3222	4.0479	4.0479	3.9584	4.0904	3.9587	5.0899	4.0899	5.0899	0.9577	1.5263

Number	Element	Mulliken
1	O	-0.821
2	C	0.338
3	C	0.338
4	H	0.023
5	H	0.029
6	H	0.023
7	H	0.014
8	H	0.029
9	H	0.014
10	O	-0.447
11	H	0.319
12	H	0.140

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)

using model chemistry: MP2_cp/6-311+G(3df,2pd)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.081	-0.003	-0.647	2.179
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: MP2_cp/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)