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	hartrees
Energy at 0K	-320.065977
Energy at 298.15K	-320.056930
Counterpoise corrected energy	-320.065666
CP Energy at 298.15K	-320.074978
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	229.463653

Atom	x (Å)	y (Å)	z (Å)
H1	0.485	1.214	0.000
N2	1.512	1.095	0.000
N3	-1.424	1.182	-0.000
C4	2.063	-0.125	-0.000
O5	1.445	-1.183	-0.000
C6	-2.066	0.068	0.000
N7	-1.463	-1.134	0.000
H8	-0.445	-1.213	0.000
H9	2.108	1.903	0.000
H10	3.166	-0.116	-0.000
H11	-2.060	1.969	-0.000
H12	-3.157	0.016	0.000
H13	-2.018	-1.968	0.000

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0333	1.9090	2.0696	2.5827	2.7966	3.0516	2.5992	1.7629	2.9923	2.6548	3.8342	4.0489
N2	1.0333		2.9364	1.3387	2.2794	3.7218	3.7175	3.0255	1.0044	2.0499	3.6769	4.7916	4.6734
N3	1.9090	2.9364		3.7237	3.7180	1.2854	2.3164	2.5872	3.6043	4.7691	1.0123	2.0890	3.2058
C4	2.0696	1.3387	3.7237		1.2261	4.1338	3.6685	2.7340	2.0285	1.1023	4.6245	5.2223	4.4783
O5	2.5827	2.2794	3.7180	1.2261		3.7275	2.9090	1.8900	3.1571	2.0248	4.7143	4.7558	3.5508
C6	2.7966	3.7218	1.2854	4.1338	3.7275		1.3450	2.0664	4.5592	5.2347	1.9007	1.0924	2.0373
N7	3.0516	3.7175	2.3164	3.6685	2.9090	1.3450		1.0218	4.6883	4.7397	3.1601	2.0472	1.0016
H8	2.5992	3.0255	2.5872	2.7340	1.8900	2.0664	1.0218		4.0283	3.7734	3.5686	2.9777	1.7451
H9	1.7629	1.0044	3.6043	2.0285	3.1571	4.5592	4.6883	4.0283		2.2794	4.1683	5.5929	5.6578
H10	2.9923	2.0499	4.7691	1.1023	2.0248	5.2347	4.7397	3.7734	2.2794		5.6262	6.3240	5.5045
H11	2.6548	3.6769	1.0123	4.6245	4.7143	1.9007	3.1601	3.5686	4.1683	5.6262		2.2400	3.9377
H12	3.8342	4.7916	2.0890	5.2223	4.7558	1.0924	2.0472	2.9777	5.5929	6.3240	2.2400		2.2882
H13	4.0489	4.6734	3.2058	4.4783	3.5508	2.0373	1.0016	1.7451	5.6578	5.5045	3.9377	2.2882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.968	H1	N2	H9	119.793
H1	N3	C6	120.950	H1	N3	H11	127.982
N2	H1	N3	172.405	N2	C4	O5	125.373
N2	C4	H10	113.884	N3	C6	N7	123.413
N3	C6	H12	122.725	C4	N2	H9	119.239
C4	O5	H8	121.179	O5	C4	H10	120.743
O5	H8	N7	174.681	C6	N3	H11	111.068
C6	N7	H8	121.031	C6	N7	H13	119.784
N7	C6	H12	113.862	H8	N7	H13	119.184

Number	Element	Mulliken
1	H	0.364
2	N	-0.252
3	N	-0.418
4	C	-0.122
5	O	-0.641
6	C	-0.119
7	N	-0.246
8	H	0.318
9	H	0.048
10	H	0.520
11	H	0.019
12	H	0.483
13	H	0.045

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.148	1.504	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	10.256	0.458	0.000
y	0.458	11.002	0.000
z	0.000	0.000	6.204

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)