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	hartrees
Energy at 0K	-231.559348
Energy at 298.15K	-231.550406
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3778	87.09
2	A	3664	3554	470.31
3	A	3123	3029	15.34
4	A	3122	3028	18.49
5	A	3038	2947	0.01
6	A	3034	2943	95.25
7	A	2991	2901	65.63
8	A	2982	2893	46.76
9	A	1652	1602	43.54
10	A	1514	1469	3.98
11	A	1498	1454	12.22
12	A	1495	1450	15.56
13	A	1491	1446	0.82
14	A	1486	1442	0.08
15	A	1464	1420	1.04
16	A	1273	1234	6.89
17	A	1196	1160	5.87
18	A	1189	1153	76.52
19	A	1164	1130	0.03
20	A	1112	1078	67.44
21	A	928	900	52.77
22	A	646	627	56.79
23	A	415	402	8.45
24	A	350	340	83.95
25	A	243	236	14.96
26	A	199	193	0.02
27	A	152	147	2.69
28	A	115	112	106.21
29	A	45	44	7.81
30	A	43	41	7.69

Atom	x (Å)	y (Å)	z (Å)
H1	1.477	0.000	-0.056
O2	2.425	-0.000	0.156
O3	-0.408	-0.000	-0.315
C4	-1.082	1.181	0.079
C5	-1.082	-1.181	0.079
H6	2.876	-0.000	-0.691
H7	-1.194	1.228	1.168
H8	-0.482	2.024	-0.254
H9	-2.073	1.238	-0.382
H10	-0.482	-2.024	-0.254
H11	-1.194	-1.228	1.168
H12	-2.073	-1.238	-0.382

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9708	1.9033	2.8224	2.8224	1.5358	3.1846	2.8245	3.7744	2.8245	3.1846	3.7745
O2	0.9708		2.8718	3.7013	3.7013	0.9597	3.9528	3.5661	4.6962	3.5661	3.9528	4.6962
O3	1.9033	2.8718		1.4161	1.4161	3.3058	2.0791	2.0266	2.0758	2.0266	2.0791	2.0758
C4	2.8224	3.7013	1.4161		2.3627	4.2020	1.0949	1.0872	1.0948	3.2784	2.6461	2.6545
C5	2.8224	3.7013	1.4161	2.3627		4.2020	2.6461	3.2784	2.6545	1.0872	1.0949	1.0948
H6	1.5358	0.9597	3.3058	4.2020	4.2020		4.6396	3.9456	5.1112	3.9456	4.6396	5.1112
H7	3.1846	3.9528	2.0791	1.0949	2.6461	4.6396		1.7782	1.7820	3.6203	2.4562	3.0422
H8	2.8245	3.5661	2.0266	1.0872	3.2784	3.9456	1.7782		1.7797	4.0487	3.6203	3.6315
H9	3.7744	4.6962	2.0758	1.0948	2.6545	5.1112	1.7820	1.7797		3.6315	3.0422	2.4751
H10	2.8245	3.5661	2.0266	3.2784	1.0872	3.9456	3.6203	4.0487	3.6315		1.7782	1.7797
H11	3.1846	3.9528	2.0791	2.6461	1.0949	4.6396	2.4562	3.6203	3.0422	1.7782		1.7820
H12	3.7745	4.6962	2.0758	2.6545	1.0948	5.1112	3.0422	3.6315	2.4751	1.7797	1.7820

Number	Element	Mulliken
1	H	0.362
2	O	-0.525
3	O	-0.631
4	C	0.153
5	C	0.153
6	H	0.171
7	H	0.054
8	H	0.058
9	H	0.047
10	H	0.058
11	H	0.054
12	H	0.047

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

using model chemistry: B3LYPultrafine_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
	-2.709	0.000	-1.003	2.889
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp/6-311+G(3df,2pd)

States and conformations

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