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	hartrees
Energy at 0K	-132.225489
Energy at 298.15K	-132.230165
Counterpoise corrected energy	-132.218460
CP Energy at 298.15K	-132.223217
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.171342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3414	3.45
2	A	3537	3412	2.47
3	A	3483	3361	28.95
4	A	3392	3273	0.03
5	A	3072	2965	514.90
6	A	1770	1708	54.47
7	A	1741	1680	30.96
8	A	1736	1675	19.55
9	A	953	919	247.72
10	A	903	871	210.25
11	A	558	538	106.25
12	A	263	254	5.46
13	A	224	216	42.66
14	A	194	187	21.85
15	A	28	27	82.66

Atom	x (Å)	y (Å)	z (Å)
H1	0.481	-0.063	-0.001
O2	1.499	-0.107	0.000
N3	-1.329	0.015	-0.000
H4	1.781	0.849	-0.000
H5	-1.612	-0.498	-0.838
H6	-1.611	-0.493	0.842
H7	-1.727	0.957	-0.003

	H1	O2	N3	H4	H5	H6	H7
H1		1.0194	1.8118	1.5881	2.2961	2.2954	2.4323
O2	1.0194		2.8312	0.9965	3.2461	3.2448	3.3975
N3	1.8118	2.8312		3.2202	1.0228	1.0228	1.0228
H4	1.5881	0.9965	3.2202		3.7459	3.7433	3.5099
H5	2.2961	3.2461	1.0228	3.7459		1.6803	1.6823
H6	2.2954	3.2448	1.0228	3.7433	1.6803		1.6823
H7	2.4323	3.3975	1.0228	3.5099	1.6823	1.6823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.948	H1	N3	H5	104.738
H1	N3	H6	104.691	H1	N3	H7	115.358
O2	H1	N3	179.928	H5	N3	H6	110.451
H5	N3	H7	110.651	H6	N3	H7	110.651

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

using model chemistry: B3LYPultrafine/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	0.336
2	O	-0.715
3	N	-0.764
4	H	0.276
5	H	0.291
6	H	0.291
7	H	0.284

	x	y	z	Total
	-4.563	1.542	0.001	4.816
CHELPG
AIM
ESP

	x	y	z
x	2.187	0.201	0.001
y	0.201	2.026	-0.000
z	0.001	-0.000	1.318

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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