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	hartrees
Energy at 0K	-230.116469
Energy at 298.15K	-230.107320
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4240	3834	157.41
2	A	4080	3689	279.52
3	A	3293	2978	30.59
4	A	3292	2976	37.45
5	A	3219	2910	132.19
6	A	3218	2910	0.00
7	A	3170	2866	72.44
8	A	3157	2855	57.88
9	A	1760	1591	90.56
10	A	1642	1485	0.79
11	A	1628	1472	2.65
12	A	1627	1471	11.87
13	A	1626	1470	10.94
14	A	1615	1460	0.00
15	A	1593	1441	6.95
16	A	1394	1260	15.57
17	A	1330	1202	163.83
18	A	1303	1178	13.55
19	A	1268	1146	0.01
20	A	1218	1102	52.63
21	A	1025	927	60.24
22	A	610	551	123.19
23	A	443	400	5.37
24	A	306	277	103.28
25	A	253	229	22.61
26	A	199	180	0.00
27	A	142	128	1.06
28	A	121	109	144.62
29	A	39	35	8.99
30	A	38	34	9.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.578	-0.001	0.028
O2	2.521	-0.000	0.133
O3	-0.411	-0.000	-0.202
C4	-1.126	1.176	0.049
C5	-1.128	-1.175	0.049
H6	2.894	-0.001	-0.732
H7	-1.435	1.229	1.090
H8	-0.472	2.009	-0.169
H9	-2.007	1.237	-0.586
H10	-0.475	-2.009	-0.169
H11	-1.437	-1.228	1.090
H12	-2.009	-1.235	-0.586

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9487	2.0028	2.9491	2.9498	1.5196	3.4239	2.8777	3.8426	2.8789	3.4245	3.8431
O2	0.9487		2.9516	3.8329	3.8341	0.9424	4.2521	3.6177	4.7492	3.6198	4.2532	4.7502
O3	2.0028	2.9516		1.3987	1.3987	3.3477	2.0569	2.0099	2.0556	2.0099	2.0569	2.0556
C4	2.9491	3.8329	1.3987		2.3503	4.2611	1.0876	1.0811	1.0879	3.2575	2.6379	2.6448
C5	2.9498	3.8341	1.3987	2.3503		4.2619	2.6379	3.2575	2.6448	1.0811	1.0876	1.0879
H6	1.5196	0.9424	3.3477	4.2611	4.2619		4.8558	3.9609	5.0575	3.9625	4.8565	5.0583
H7	3.4239	4.2521	2.0569	1.0876	2.6379	4.8558		1.7664	1.7712	3.6045	2.4573	3.0353
H8	2.8777	3.6177	2.0099	1.0811	3.2575	3.9609	1.7664		1.7677	4.0174	3.6045	3.6136
H9	3.8426	4.7492	2.0556	1.0879	2.6448	5.0575	1.7712	1.7677		3.6136	3.0353	2.4726
H10	2.8789	3.6198	2.0099	3.2575	1.0811	3.9625	3.6045	4.0174	3.6136		1.7664	1.7677
H11	3.4245	4.2532	2.0569	2.6379	1.0876	4.8565	2.4573	3.6045	3.0353	1.7664		1.7712
H12	3.8431	4.7502	2.0556	2.6448	1.0879	5.0583	3.0353	3.6136	2.4726	1.7677	1.7712

Number	Element	Mulliken
1	H	0.450
2	O	-0.793
3	O	-0.495
4	C	-0.120
5	C	-0.120
6	H	0.355
7	H	0.114
8	H	0.139
9	H	0.110
10	H	0.139
11	H	0.114
12	H	0.110

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

using model chemistry: HF_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
	-3.155	-0.001	-1.342	3.428
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: HF_cp/6-31+G**

States and conformations

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