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	hartrees
Energy at 0K	-231.482427
Energy at 298.15K	-231.473561
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3747	94.26
2	A	3640	3504	492.10
3	A	3144	3027	17.36
4	A	3144	3026	19.64
5	A	3060	2946	0.01
6	A	3056	2942	104.67
7	A	3006	2894	69.92
8	A	2996	2885	53.51
9	A	1632	1571	51.39
10	A	1515	1459	3.77
11	A	1499	1443	13.73
12	A	1498	1442	16.85
13	A	1491	1436	1.26
14	A	1487	1432	0.07
15	A	1464	1410	2.11
16	A	1270	1223	6.73
17	A	1195	1151	5.75
18	A	1190	1146	87.59
19	A	1163	1119	0.02
20	A	1114	1072	62.45
21	A	929	894	55.42
22	A	675	650	80.26
23	A	415	400	10.43
24	A	357	343	101.72
25	A	253	243	24.80
26	A	200	193	0.10
27	A	166	160	2.31
28	A	124	120	133.60
29	A	49	47	12.07
30	A	48	46	12.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.436	-0.000	-0.082
O2	-2.381	-0.000	0.162
O3	0.417	-0.000	-0.359
C4	1.059	-1.186	0.092
C5	1.059	1.186	0.092
H6	-2.869	-0.000	-0.669
H7	1.075	-1.233	1.191
H8	0.487	-2.030	-0.296
H9	2.090	-1.239	-0.286
H10	0.486	2.030	-0.296
H11	1.075	1.233	1.191
H12	2.090	1.239	-0.286

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9759	1.8731	2.7680	2.7679	1.5492	3.0732	2.8040	3.7425	2.8038	3.0731	3.7425
O2	0.9759		2.8455	3.6393	3.6391	0.9641	3.8106	3.5430	4.6606	3.5427	3.8104	4.6605
O3	1.8731	2.8455		1.4223	1.4223	3.3007	2.0871	2.0322	2.0832	2.0322	2.0871	2.0832
C4	2.7680	3.6393	1.4223		2.3717	4.1738	1.0992	1.0915	1.0991	3.2895	2.6568	2.6620
C5	2.7679	3.6391	1.4223	2.3717		4.1737	2.6568	3.2895	2.6620	1.0915	1.0992	1.0991
H6	1.5492	0.9641	3.3007	4.1738	4.1737		4.5318	3.9399	5.1260	3.9398	4.5317	5.1259
H7	3.0732	3.8106	2.0871	1.0992	2.6568	4.5318		1.7862	1.7918	3.6339	2.4667	3.0535
H8	2.8040	3.5430	2.0322	1.0915	3.2895	3.9399	1.7862		1.7876	4.0600	3.6339	3.6411
H9	3.7425	4.6606	2.0832	1.0991	2.6620	5.1260	1.7918	1.7876		3.6411	3.0535	2.4783
H10	2.8038	3.5427	2.0322	3.2895	1.0915	3.9398	3.6339	4.0600	3.6411		1.7862	1.7876
H11	3.0731	3.8104	2.0871	2.6568	1.0992	4.5317	2.4667	3.6339	3.0535	1.7862		1.7918
H12	3.7425	4.6605	2.0832	2.6620	1.0991	5.1259	3.0535	3.6411	2.4783	1.7876	1.7918

Number	Element	Mulliken
1	H	0.430
2	O	-0.772
3	O	-0.422
4	C	-0.217
5	C	-0.217
6	H	0.343
7	H	0.139
8	H	0.156
9	H	0.132
10	H	0.156
11	H	0.139
12	H	0.132

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

using model chemistry: B3LYPultrafine_cp/6-31+G**

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
	2.804	-0.000	-1.077	3.004
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: B3LYPultrafine_cp/6-31+G**

States and conformations

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