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	hartrees
Energy at 0K	-132.062055
Energy at 298.15K	-132.069626
Counterpoise corrected energy	-132.054846
CP Energy at 298.15K	-132.059650
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.140667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3460	3429	3.04
2	A	3460	3429	3.04
3	A	3458	3426	2.22
4	A	3458	3426	2.21
5	A	3368	3337	36.36
6	A	3368	3337	36.36
7	A	3306	3275	0.38
8	A	3306	3275	0.38
9	A	2856	2830	567.84
10	A	2856	2830	567.83
11	A	1741	1725	53.03
12	A	1741	1725	53.03
13	A	1698	1683	29.24
14	A	1698	1683	29.23
15	A	1693	1678	18.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.450	-0.058	-0.000
O2	1.489	-0.109	-0.000
N3	-1.312	0.015	-0.000
H4	1.754	0.864	0.000
H5	-1.606	-0.507	-0.840
H6	-1.606	-0.492	0.849
H7	-1.722	0.962	-0.009

	H1	O2	N3	H4	H5	H6	H7
H1		1.0399	1.7637	1.5964	2.2658	2.2671	2.3997
O2	1.0399		2.8035	1.0080	3.2312	3.2326	3.3846
N3	1.7637	2.8035		3.1806	1.0318	1.0318	1.0318
H4	1.5964	1.0080	3.1806		3.7240	3.7212	3.4766
H5	2.2658	3.2312	1.0318	3.7240		1.6895	1.6918
H6	2.2671	3.2326	1.0318	3.7212	1.6895		1.6918
H7	2.3997	3.3846	1.0318	3.4766	1.6918	1.6918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.421	H1	N3	H5	105.272
H1	N3	H6	105.365	H1	N3	H7	115.789
O2	H1	N3	179.589	H5	N3	H6	109.911
H5	N3	H7	110.126	H6	N3	H7	110.131

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

using model chemistry: PBEPBEultrafine/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	0.320
2	O	-0.703
3	N	-0.765
4	H	0.266
5	H	0.296
6	H	0.296
7	H	0.289

	x	y	z	Total
	-4.765	1.495	0.000	4.994
CHELPG
AIM
ESP

	x	y	z
x	2.367	0.199	0.000
y	0.199	2.094	0.000
z	0.000	0.000	1.342

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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