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	hartrees
Energy at 0K	-319.956088
Energy at 298.15K	-319.946922
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3587	99.08
2	A	3673	3542	65.50
3	A	3552	3425	7.50
4	A	3360	3240	744.37
5	A	3133	3021	771.46
6	A	3068	2959	128.31
7	A	2986	2879	194.22
8	A	1774	1711	661.74
9	A	1731	1669	132.43
10	A	1667	1607	3.50
11	A	1644	1585	3.09
12	A	1432	1381	40.05
13	A	1423	1372	17.58
14	A	1369	1320	37.96
15	A	1349	1301	110.36
16	A	1155	1114	78.13
17	A	1117	1077	1.62
18	A	1104	1065	3.10
19	A	1062	1024	15.98
20	A	1047	1010	0.01
21	A	900	868	66.87
22	A	799	771	0.78
23	A	742	716	158.14
24	A	643	620	10.00
25	A	586	565	8.69
26	A	505	487	102.86
27	A	351	338	73.88
28	A	220	212	82.51
29	A	172	165	1.14
30	A	160	154	0.87
31	A	156	151	10.86
32	A	100	97	114.43
33	A	58	56	4.87

Atom	x (Å)	y (Å)	z (Å)
H1	0.481	1.214	0.000
N2	1.512	1.098	0.000
N3	-1.416	1.187	-0.000
C4	2.069	-0.125	-0.000
O5	1.447	-1.191	-0.000
C6	-2.071	0.072	0.000
N7	-1.472	-1.138	0.000
H8	-0.449	-1.219	-0.000
H9	2.108	1.912	0.000
H10	3.174	-0.118	-0.000
H11	-2.052	1.981	-0.000
H12	-3.167	0.025	0.000
H13	-2.029	-1.975	0.000

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0383	1.8972	2.0775	2.5922	2.7957	3.0567	2.6046	1.7706	3.0051	2.6457	3.8364	4.0583
N2	1.0383		2.9302	1.3437	2.2902	3.7275	3.7289	3.0358	1.0088	2.0594	3.6717	4.8007	4.6890
N3	1.8972	2.9302		3.7241	3.7221	1.2930	2.3254	2.5928	3.5980	4.7726	1.0166	2.1011	3.2208
C4	2.0775	1.3437	3.7241		1.2346	4.1447	3.6829	2.7457	2.0378	1.1052	4.6274	5.2379	4.4965
O5	2.5922	2.2902	3.7221	1.2346		3.7378	2.9192	1.8964	3.1733	2.0335	4.7223	4.7711	3.5633
C6	2.7957	3.7275	1.2930	4.1447	3.7378		1.3499	2.0726	4.5661	5.2487	1.9089	1.0967	2.0474
N7	3.0567	3.7289	2.3254	3.6829	2.9192	1.3499		1.0257	4.7029	4.7567	3.1718	2.0551	1.0058
H8	2.6046	3.0358	2.5928	2.7457	1.8964	2.0726	1.0257		4.0427	3.7870	3.5782	2.9883	1.7515
H9	1.7706	1.0088	3.5980	2.0378	3.1733	4.5661	4.7029	4.0427		2.2938	4.1598	5.6021	5.6768
H10	3.0051	2.0594	4.7726	1.1052	2.0335	5.2487	4.7567	3.7870	2.2938		5.6316	6.3426	5.5248
H11	2.6457	3.6717	1.0166	4.6274	4.7223	1.9089	3.1718	3.5782	4.1598	5.6316		2.2516	3.9557
H12	3.8364	4.8007	2.1011	5.2379	4.7711	1.0967	2.0551	2.9883	5.6021	6.3426	2.2516		2.3006
H13	4.0583	4.6890	3.2208	4.4965	3.5633	2.0474	1.0058	1.7515	5.6768	5.5248	3.9557	2.3006

Number	Element	Mulliken
1	H	0.408
2	N	-0.534
3	N	-0.684
4	C	0.308
5	O	-0.569
6	C	0.163
7	N	-0.577
8	H	0.396
9	H	0.299
10	H	0.102
11	H	0.272
12	H	0.113
13	H	0.304

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

using model chemistry: B3LYP_cp/6-31+G**

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
	-1.328	1.665	0.000	2.130
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: B3LYP_cp/6-31+G**

States and conformations

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