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	hartrees
Energy at 0K	-319.680830
Energy at 298.15K	-319.671823
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3590	77.84
2	A'	3573	3538	43.25
3	A'	3469	3434	7.28
4	A'	3160	3129	983.93
5	A'	2977	2948	57.12
6	A'	2890	2861	602.34
7	A'	2866	2838	653.88
8	A'	1715	1698	575.39
9	A'	1672	1655	88.20
10	A'	1606	1590	0.43
11	A'	1585	1569	0.08
12	A'	1382	1368	21.97
13	A'	1371	1357	15.94
14	A'	1325	1312	30.74
15	A'	1314	1300	88.06
16	A'	1126	1114	61.02
17	A'	1088	1077	1.31
18	A'	1073	1062	10.44
19	A'	635	628	8.25
20	A'	574	568	6.94
21	A'	236	233	96.86
22	A'	177	175	1.70
23	A'	160	159	0.30
24	A"	1027	1017	22.21
25	A"	1007	997	0.01
26	A"	901	892	27.56
27	A"	806	798	6.50
28	A"	730	723	117.68
29	A"	512	507	79.07
30	A"	368	364	57.11
31	A"	160	158	4.73
32	A"	113	112	81.34
33	A"	58	58	6.82

Atom	x (Å)	y (Å)
H1	-0.026	-1.284
N2	-1.054	-1.505
N3	1.705	-0.689
C4	-1.977	-0.529
O5	-1.738	0.684
C6	1.963	0.581
N7	1.004	1.528
H8	0.000	1.272
H9	-1.364	-2.470
H10	-3.026	-0.900
H11	2.567	-1.234
H12	2.989	0.983
H13	1.265	2.504

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0520	1.8297	2.0918	2.6084	2.7264	2.9944	2.5553	1.7880	3.0246	2.5934	3.7718	4.0011
N2	1.0520		2.8770	1.3430	2.2935	3.6683	3.6655	2.9699	1.0132	2.0625	3.6315	4.7475	4.6312
N3	1.8297	2.8770		3.6848	3.7062	1.2963	2.3254	2.5979	3.5477	4.7354	1.0206	2.1082	3.2225
C4	2.0918	1.3430	3.6848		1.2365	4.0932	3.6215	2.6738	2.0353	1.1130	4.5984	5.1910	4.4391
O5	2.6084	2.2935	3.7062	1.2365		3.7022	2.8685	1.8344	3.1761	2.0420	4.7133	4.7365	3.5110
C6	2.7264	3.6683	1.2963	4.0932	3.7022		1.3479	2.0807	4.5140	5.2043	1.9138	1.1020	2.0449
N7	2.9944	3.6655	2.3254	3.6215	2.8685	1.3479		1.0360	4.6464	4.7049	3.1745	2.0591	1.0096
H8	2.5553	2.9699	2.5979	2.6738	1.8344	2.0807	1.0360		3.9821	3.7247	3.5876	3.0031	1.7659
H9	1.7880	1.0132	3.5477	2.0353	3.1761	4.5140	4.6464	3.9821		2.2862	4.1205	5.5559	5.6253
H10	3.0246	2.0625	4.7354	1.1130	2.0420	5.2043	4.7049	3.7247	2.2862		5.6032	6.3031	5.4771
H11	2.5934	3.6315	1.0206	4.5984	4.7133	1.9138	3.1745	3.5876	4.1205	5.6032		2.2571	3.9583
H12	3.7718	4.7475	2.1082	5.1910	4.7365	1.1020	2.0591	3.0031	5.5559	6.3031	2.2571		2.2990
H13	4.0011	4.6312	3.2225	4.4391	3.5110	2.0449	1.0096	1.7659	5.6253	5.4771	3.9583	2.2990

Number	Element	Mulliken
1	H	0.299
2	N	-0.555
3	N	-0.862
4	C	0.787
5	O	-0.664
6	C	0.944
7	N	-0.631
8	H	0.292
9	H	0.094
10	H	0.028
11	H	0.114
12	H	0.043
13	H	0.112

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

using model chemistry: PBEPBE_cp/6-311+G(3df,2pd)

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
	1.685	-0.983	0.000	1.950
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: PBEPBE_cp/6-311+G(3df,2pd)

States and conformations

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