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	hartrees
Energy at 0K	-132.807985
Energy at 298.15K
HF Energy	-132.807985
Counterpoise corrected energy	-132.806157
CP Energy at 298.15K	-132.810656
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.834751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3635	20.32
2	A'	3511	3453	2.38
3	A'	3375	3319	11.68
4	A'	3343	3288	535.42
5	A'	1728	1700	49.53
6	A'	1678	1650	30.15
7	A'	1132	1113	114.62
8	A'	469	461	100.99
9	A'	231	227	8.31
10	A'	169	166	49.80
11	A"	3512	3454	3.02
12	A"	1674	1647	18.73
13	A"	721	709	171.13
14	A"	131	129	41.23
15	A"	39i	38i	61.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.017	0.547	0.000
O2	-0.039	1.540	0.000
N3	-0.039	-1.352	0.000
H4	0.900	1.808	0.000
H5	0.819	-1.915	0.000
H6	-0.578	-1.651	0.820
H7	-0.578	-1.651	-0.820

	H1	O2	N3	H4	H5	H6	H7
H1		0.9955	1.8991	1.5394	2.5886	2.4198	2.4198
O2	0.9955		2.8922	0.9759	3.5601	3.3388	3.3388
N3	1.8991	2.8922		3.2960	1.0262	1.0262	1.0262
H4	1.5394	0.9759	3.2960		3.7234	3.8496	3.8496
H5	2.5886	3.5601	1.0262	3.7234		1.6418	1.6418
H6	2.4198	3.3388	1.0262	3.8496	1.6418		1.6401
H7	2.4198	3.3388	1.0262	3.8496	1.6418	1.6401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.672	H1	N3	H5	121.582
H1	N3	H6	107.867	H1	N3	H7	107.867
O2	H1	N3	175.082	H5	N3	H6	106.245
H5	N3	H7	106.245	H6	N3	H7	106.091

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.417
2	O	-0.829
3	N	-0.904
4	H	0.351
5	H	0.318
6	H	0.324
7	H	0.324

	x	y	z	Total
	1.215	-4.115	0.000	4.290
CHELPG
AIM
ESP

	x	y	z
x	2.307	0.148	-0.002
y	0.148	2.825	-0.004
z	-0.002	-0.004	1.796

<r²>	55.638
(<r²>)^1/2	7.459

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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