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	hartrees
Energy at 0K	-152.759121
Energy at 298.15K	-152.761939
HF Energy	-152.759121
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.594675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3728	47.95
2	A'	3692	3650	9.05
3	A'	3534	3494	346.25
4	A'	1592	1574	31.23
5	A'	1572	1554	82.22
6	A'	385	381	82.80
7	A'	200	197	58.51
8	A'	156	154	251.67
9	A"	3801	3757	59.56
10	A"	661	653	148.33
11	A"	145	143	166.15
12	A"	128	127	30.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.157	0.540	0.000
O2	0.005	1.508	0.000
O3	0.005	-1.414	0.000
H4	0.895	1.894	0.000
H5	-0.566	-1.590	0.769
H6	-0.566	-1.590	-0.769

	H1	O2	O3	H4	H5	H6
H1		0.9797	1.9600	1.5417	2.3764	2.3764
O2	0.9797		2.9219	0.9699	3.2417	3.2417
O3	1.9600	2.9219		3.4255	0.9732	0.9732
H4	1.5417	0.9699	3.4255		3.8543	3.8543
H5	2.3764	3.2417	0.9732	3.8543		1.5374
H6	2.3764	3.2417	0.9732	3.8543	1.5374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.514	H1	O3	H5	103.007
H1	O3	H6	103.007	O2	H1	O3	166.601
H5	O3	H6	104.343

All results from a given calculation for H₂OH₂O (water dimer)

using model chemistry: PBEPBEultrafine/TZVP

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	0.257
2	O	-0.549
3	O	-0.529
4	H	0.252
5	H	0.284
6	H	0.284

	x	y	z	Total
	-0.092	-2.979	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	1.974	0.305	0.000
y	0.305	2.548	0.000
z	0.000	0.000	1.941

<r²>	52.680
(<r²>)^1/2	7.258

All results from a given calculation for H2OH2O (water dimer)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for H₂OH₂O (water dimer)