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	hartrees
Energy at 0K	-317.769673
Energy at 298.15K	-317.761579
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3495	45.87
2	A'	3459	3427	14.10
3	A'	3337	3306	1.87
4	A'	2973	2946	24.39
5	A'	2883	2857	0.13
6	A'	2796	2771	1967.27
7	A'	2271	2250	1559.97
8	A'	1773	1757	66.98
9	A'	1727	1711	296.33
10	A'	1664	1649	132.22
11	A'	1570	1556	20.00
12	A'	1389	1376	43.74
13	A'	1374	1361	9.34
14	A'	1353	1340	41.59
15	A'	1322	1310	30.90
16	A'	1144	1133	55.29
17	A'	1126	1116	8.72
18	A'	1111	1101	22.57
19	A'	686	680	5.80
20	A'	601	596	3.80
21	A'	344	341	132.47
22	A'	252	250	0.01
23	A'	197	195	1.01
24	A"	1203	1192	217.85
25	A"	1103	1093	49.95
26	A"	1017	1007	7.91
27	A"	986	977	57.69
28	A"	725	718	134.13
29	A"	604	598	91.56
30	A"	457	453	43.89
31	A"	256	253	0.93
32	A"	182	180	78.99
33	A"	83	82	10.30

Atom	x (Å)	y (Å)
H1	0.002	-1.251
N2	-1.092	-1.405
N3	1.562	-0.857
C4	-1.936	-0.357
O5	-1.609	0.873
C6	1.932	0.403
N7	1.050	1.428
H8	0.000	1.243
H9	-1.486	-2.351
H10	-3.013	-0.638
H11	2.361	-1.515
H12	2.993	0.712
H13	1.396	2.388

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.1047	1.6091	2.1335	2.6655	2.5422	2.8765	2.4937	1.8508	3.0762	2.3742	3.5776	3.8964
N2	1.1047		2.7101	1.3453	2.3362	3.5239	3.5520	2.8647	1.0250	2.0683	3.4549	4.6010	4.5363
N3	1.6091	2.7101		3.5334	3.6128	1.3139	2.3419	2.6177	3.3946	4.5803	1.0350	2.1238	3.2492
C4	2.1335	1.3453	3.5334		1.2727	3.9421	3.4790	2.5116	2.0442	1.1133	4.4501	5.0431	4.3170
O5	2.6655	2.3362	3.6128	1.2727		3.5728	2.7170	1.6514	3.2267	2.0625	4.6334	4.6049	3.3658
C6	2.5422	3.5239	1.3139	3.9421	3.5728		1.3520	2.1070	4.3902	5.0538	1.9658	1.1044	2.0555
N7	2.8765	3.5520	2.3419	3.4790	2.7170	1.3520		1.0665	4.5516	4.5584	3.2219	2.0700	1.0202
H8	2.4937	2.8647	2.6177	2.5116	1.6514	2.1070	1.0665		3.8896	3.5521	3.6309	3.0394	1.8054
H9	1.8508	1.0250	3.3946	2.0442	3.2267	4.3902	4.5516	3.8896		2.2948	3.9370	5.4264	5.5468
H10	3.0762	2.0683	4.5803	1.1133	2.0625	5.0538	4.5584	3.5521	2.2948		5.4451	6.1556	5.3477
H11	2.3742	3.4549	1.0350	4.4501	4.6334	1.9658	3.2219	3.6309	3.9370	5.4451		2.3154	4.0204
H12	3.5776	4.6010	2.1238	5.0431	4.6049	1.1044	2.0700	3.0394	5.4264	6.1556	2.3154		2.3142
H13	3.8964	4.5363	3.2492	4.3170	3.3658	2.0555	1.0202	1.8054	5.5468	5.3477	4.0204	2.3142

Number	Element	Mulliken
1	H	0.360
2	N	-0.735
3	N	-0.629
4	C	0.357
5	O	-0.473
6	C	0.290
7	N	-0.733
8	H	0.342
9	H	0.294
10	H	0.166
11	H	0.265
12	H	0.190
13	H	0.305

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

using model chemistry: PBEPBE_cp/3-21G

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
	2.127	-1.191	0.000	2.438
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/3-21G

States and conformations

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