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	hartrees
Energy at 0K	-133.065714
Energy at 298.15K
HF Energy	-133.065714
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.745183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3734	49.95
2	A'	3596	3461	8.12
3	A'	3578	3444	544.12
4	A'	3476	3346	1.24
5	A'	1673	1610	4.69
6	A'	1662	1600	61.07
7	A'	1081	1040	141.55
8	A'	448	432	88.59
9	A'	197	189	22.89
10	A'	168	162	28.49
11	A"	3594	3460	9.36
12	A"	1665	1603	19.59
13	A"	690	665	118.57
14	A"	169	163	35.52
15	A"	35i	34i	73.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.135	0.634	0.000
O2	-0.037	1.588	0.000
N3	-0.037	-1.428	0.000
H4	0.827	2.004	0.000
H5	0.773	-2.036	0.000
H6	-0.591	-1.656	0.817
H7	-0.591	-1.656	-0.817

	H1	O2	N3	H4	H5	H6	H7
H1		0.9696	2.0684	1.5350	2.7449	2.5374	2.5374
O2	0.9696		3.0155	0.9589	3.7133	3.3911	3.3911
N3	2.0684	3.0155		3.5384	1.0127	1.0131	1.0131
H4	1.5350	0.9589	3.5384		4.0403	4.0093	4.0093
H5	2.7449	3.7133	1.0127	4.0403		1.6339	1.6339
H6	2.5374	3.3911	1.0131	4.0093	1.6339		1.6338
H7	2.5374	3.3911	1.0131	4.0093	1.6339	1.6338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.494	H1	N3	H5	122.173
H1	N3	H6	105.695	H1	N3	H7	105.695
O2	H1	N3	165.028	H5	N3	H6	107.526
H5	N3	H7	107.526	H6	N3	H7	107.483

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

using model chemistry: B3LYP/Def2TZVPP

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	0.234
2	O	-0.456
3	N	-0.426
4	H	0.180
5	H	0.152
6	H	0.158
7	H	0.158

	x	y	z	Total
	1.268	-3.469	0.000	3.694
CHELPG
AIM
ESP

	x	y	z
x	2.826	0.138	0.000
y	0.138	3.605	0.000
z	0.000	0.000	2.545

<r²>	57.764
(<r²>)^1/2	7.600

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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