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	hartrees
Energy at 0K	-319.382322
Energy at 298.15K
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	229.992497

Atom	x (Å)	y (Å)
H1	-0.037	-1.297
N2	-1.042	-1.531
N3	1.722	-0.647
C4	-1.974	-0.569
O5	-1.746	0.642
C6	1.960	0.624
N7	0.983	1.549
H8	0.000	1.273
H9	-1.338	-2.491
H10	-3.006	-0.948
H11	2.597	-1.159
H12	2.968	1.038
H13	1.225	2.521

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0324	1.8755	2.0698	2.5839	2.7704	3.0231	2.5701	1.7662	2.9895	2.6379	3.8056	4.0206
N2	1.0324		2.9027	1.3398	2.2839	3.6955	3.6867	2.9919	1.0040	2.0486	3.6587	4.7630	4.6431
N3	1.8755	2.9027		3.6976	3.6994	1.2924	2.3165	2.5791	3.5733	4.7379	1.0138	2.0955	3.2063
C4	2.0698	1.3398	3.6976		1.2320	4.1110	3.6379	2.7003	2.0243	1.0988	4.6097	5.1973	4.4475
O5	2.5839	2.2839	3.6994	1.2320		3.7053	2.8759	1.8563	3.1586	2.0283	4.7012	4.7303	3.5147
C6	2.7704	3.6955	1.2924	4.1110	3.7053		1.3449	2.0645	4.5362	5.2084	1.8931	1.0902	2.0345
N7	3.0231	3.6867	2.3165	3.6379	2.8759	1.3449		1.0214	4.6593	4.7062	3.1521	2.0492	1.0014
H8	2.5701	2.9919	2.5791	2.7003	1.8563	2.0645	1.0214		3.9947	3.7373	3.5581	2.9773	1.7482
H9	1.7662	1.0040	3.5733	2.0243	3.1586	4.5362	4.6593	3.9947		2.2721	4.1550	5.5677	5.6289
H10	2.9895	2.0486	4.7379	1.0988	2.0283	5.2084	4.7062	3.7373	2.2721		5.6073	6.2955	5.4706
H11	2.6379	3.6587	1.0138	4.6097	4.7012	1.8931	3.1521	3.5581	4.1550	5.6073		2.2281	3.9272
H12	3.8056	4.7630	2.0955	5.1973	4.7303	1.0902	2.0492	2.9773	5.5677	6.2955	2.2281		2.2885
H13	4.0206	4.6431	3.2063	4.4475	3.5147	2.0345	1.0014	1.7482	5.6289	5.4706	3.9272	2.2885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.953	H1	N2	H9	120.282
H1	N3	C6	120.866	H1	N3	H11	129.379
N2	H1	N3	172.851	N2	C4	O5	125.204
N2	C4	H10	113.928	N3	C6	N7	122.875
N3	C6	H12	122.933	C4	N2	H9	118.765
C4	O5	H8	120.600	O5	C4	H10	120.868
O5	H8	N7	175.774	C6	N3	H11	109.755
C6	N7	H8	120.877	C6	N7	H13	119.526
N7	C6	H12	114.192	H8	N7	H13	119.597

Number	Element	Mulliken
1	H	0.493
2	N	-0.400
3	N	-0.501
4	C	-0.221
5	O	-0.707
6	C	-0.250
7	N	-0.390
8	H	0.425
9	H	0.096
10	H	0.662
11	H	0.083
12	H	0.615
13	H	0.094

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

using model chemistry: MP2/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
	1.553	-1.162	0.000	1.940
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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