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	hartrees
Energy at 0K	-132.289247
Energy at 298.15K	-132.293395
Counterpoise corrected energy	-132.289165
CP Energy at 298.15K	-132.293328
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.312016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4195	3819	110.79
2	A'	4007	3648	331.86
3	A'	3807	3466	10.63
4	A'	3684	3354	0.03
5	A'	1789	1629	7.80
6	A'	1775	1616	82.58
7	A'	1157	1053	187.94
8	A'	404	368	92.16
9	A'	172	156	48.99
10	A'	144	131	5.09
11	A"	3805	3464	11.89
12	A"	1787	1627	20.66
13	A"	625	569	138.16
14	A"	168	153	40.93
15	A"	4	4	78.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.045	0.686	0.000
O2	-0.037	1.630	0.000
N3	-0.037	-1.465	0.000
H4	0.837	1.975	0.000
H5	0.808	-1.997	0.000
H6	-0.565	-1.726	0.808
H7	-0.565	-1.726	-0.808

	H1	O2	N3	H4	H5	H6	H7
H1		0.9480	2.1524	1.5131	2.7894	2.6155	2.6155
O2	0.9480		3.0952	0.9400	3.7247	3.4919	3.4919
N3	2.1524	3.0952		3.5496	0.9991	0.9993	0.9993
H4	1.5131	0.9400	3.5496		3.9726	4.0392	4.0392
H5	2.7894	3.7247	0.9991	3.9726		1.6158	1.6158
H6	2.6155	3.4919	0.9993	4.0392	1.6158		1.6156
H7	2.6155	3.4919	0.9993	4.0392	1.6158	1.6156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.526	H1	N3	H5	119.990
H1	N3	H6	106.327	H1	N3	H7	106.327
O2	H1	N3	172.790	H5	N3	H6	107.910
H5	N3	H7	107.910	H6	N3	H7	107.866

All results from a given calculation for H₂ONH₃ (Water Ammonia Dimer)

using model chemistry: HF/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	H	0.285
2	O	-0.463
3	N	-0.485
4	H	0.164
5	H	0.171
6	H	0.164
7	H	0.164

	x	y	z	Total
	1.283	-3.143	0.000	3.394
CHELPG
AIM
ESP

	x	y	z
x	2.947	0.102	0.000
y	0.102	3.502	0.000
z	0.000	0.000	2.846

<r²>	61.814
(<r²>)^1/2	7.862

All results from a given calculation for H2ONH3 (Water Ammonia Dimer)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂ONH₃ (Water Ammonia Dimer)