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	hartrees
Energy at 0K	-132.902894
Energy at 298.15K	-132.907319
Counterpoise corrected energy	-132.902801
CP Energy at 298.15K	-132.907224
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.897348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3723	45.27
2	A'	3511	3471	10.12
3	A'	3392	3354	17.80
4	A'	3350	3313	736.86
5	A'	1633	1615	6.69
6	A'	1605	1587	44.96
7	A'	1064	1052	121.84
8	A'	474	469	75.18
9	A'	211	209	27.00
10	A'	183	181	22.83
11	A"	3514	3474	9.29
12	A"	1616	1598	16.98
13	A"	736	728	71.67
14	A"	191	189	33.40
15	A"	15	15	65.31

Atom	x (Å)	y (Å)	z (Å)
H1	-0.062	0.551	0.000
O2	0.040	1.536	0.000
N3	0.040	-1.359	0.000
H4	-0.866	1.879	0.000
H5	1.041	-1.562	0.000
H6	-0.354	-1.821	0.821
H7	-0.354	-1.821	-0.821

	H1	O2	N3	H4	H5	H6	H7
H1		0.9898	1.9125	1.5523	2.3835	2.5274	2.5274
O2	0.9898		2.8943	0.9689	3.2553	3.4783	3.4783
N3	1.9125	2.8943		3.3617	1.0218	1.0214	1.0214
H4	1.5523	0.9689	3.3617		3.9339	3.8243	3.8243
H5	2.3835	3.2553	1.0218	3.9339		1.6398	1.6398
H6	2.5274	3.4783	1.0214	3.8243	1.6398		1.6418
H7	2.5274	3.4783	1.0214	3.8243	1.6398	1.6418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.840	H1	N3	H5	104.508
H1	N3	H6	115.581	H1	N3	H7	115.581
O2	H1	N3	171.068	H5	N3	H6	106.750
H5	N3	H7	106.750	H6	N3	H7	106.970

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

using model chemistry: PBEPBEultrafine/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	0.203
2	O	-0.397
3	N	-0.256
4	H	0.128
5	H	0.100
6	H	0.111
7	H	0.111

	x	y	z	Total
	-1.164	-3.432	0.000	3.624
CHELPG
AIM
ESP

	x	y	z
x	3.510	-0.169	0.000
y	-0.169	4.744	0.000
z	0.000	0.000	3.522

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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