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	hartrees
Energy at 0K	-131.475080
Energy at 298.15K	-131.479712
Counterpoise corrected energy	-131.470097
CP Energy at 298.15K	-131.474783
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.127141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3522	26.93
2	A'	3774	3418	7.49
3	A'	3634	3291	99.03
4	A'	3618	3277	303.85
5	A'	1867	1691	93.17
6	A'	1862	1686	33.23
7	A'	1058	958	363.10
8	A'	532	482	129.81
9	A'	227	206	38.80
10	A'	216	196	19.66
11	A"	3775	3419	9.15
12	A"	1857	1682	27.33
13	A"	845	766	289.06
14	A"	211	192	24.11
15	A"	28	25	112.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.032	0.556	0.000
O2	-0.040	1.534	0.000
N3	-0.040	-1.378	0.000
H4	0.878	1.836	0.000
H5	0.865	-1.816	0.000
H6	-0.559	-1.603	0.830
H7	-0.559	-1.603	-0.830

	H1	O2	N3	H4	H5	H6	H7
H1		0.9787	1.9336	1.5713	2.5354	2.3724	2.3724
O2	0.9787		2.9122	0.9662	3.4699	3.2869	3.2869
N3	1.9336	2.9122		3.3427	1.0051	1.0052	1.0052
H4	1.5713	0.9662	3.3427		3.6520	3.8193	3.8193
H5	2.5354	3.4699	1.0051	3.6520		1.6625	1.6625
H6	2.3724	3.2869	1.0052	3.8193	1.6625		1.6607
H7	2.3724	3.2869	1.0052	3.8193	1.6625	1.6607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.786	H1	N3	H5	115.599
H1	N3	H6	103.071	H1	N3	H7	103.071
O2	H1	N3	179.352	H5	N3	H6	111.584
H5	N3	H7	111.584	H6	N3	H7	111.387

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

using model chemistry: HF/3-21G

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	0.407
2	O	-0.804
3	N	-0.883
4	H	0.335
5	H	0.310
6	H	0.317
7	H	0.317

	x	y	z	Total
	1.529	-4.188	0.000	4.458
CHELPG
AIM
ESP

	x	y	z
x	1.835	0.162	0.000
y	0.162	1.757	0.000
z	0.000	0.000	1.257

<r²>	55.234
(<r²>)^1/2	7.432

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

using model chemistry: HF/3-21G

States and conformations

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