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	hartrees
Energy at 0K	-316.241420
Energy at 298.15K	-316.232956
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3503	97.05
2	A'	3843	3480	76.49
3	A'	3664	3318	2.37
4	A'	3551	3216	692.67
5	A'	3301	2989	688.23
6	A'	3239	2933	103.83
7	A'	3196	2894	246.10
8	A'	1924	1743	181.59
9	A'	1893	1714	474.24
10	A'	1842	1668	109.98
11	A'	1801	1631	0.57
12	A'	1561	1414	56.26
13	A'	1551	1405	76.72
14	A'	1484	1344	38.26
15	A'	1451	1314	159.57
16	A'	1257	1139	90.01
17	A'	1222	1107	8.42
18	A'	1201	1087	58.16
19	A'	714	647	17.40
20	A'	646	585	6.41
21	A'	257	232	83.75
22	A'	200	181	0.15
23	A'	177	160	2.70
24	A"	1227	1111	0.53
25	A"	1222	1106	5.99
26	A"	1148	1039	488.57
27	A"	1017	921	164.49
28	A"	851	771	103.78
29	A"	638	578	114.15
30	A"	508	460	84.32
31	A"	272	247	1.90
32	A"	186	169	93.80
33	A"	78	71	16.90

Atom	x (Å)	y (Å)
H1	-0.036	-1.293
N2	-1.033	-1.532
N3	1.712	-0.634
C4	-1.954	-0.572
O5	-1.735	0.638
C6	1.941	0.618
N7	0.977	1.553
H8	0.000	1.288
H9	-1.306	-2.490
H10	-2.974	-0.939
H11	2.540	-1.209
H12	2.941	1.027
H13	1.211	2.520

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0255	1.8681	2.0490	2.5720	2.7497	3.0211	2.5812	1.7448	2.9592	2.5775	3.7741	4.0114
N2	1.0255		2.8885	1.3298	2.2803	3.6700	3.6822	3.0032	0.9960	2.0290	3.5880	4.7267	4.6316
N3	1.8681	2.8885		3.6668	3.6746	1.2734	2.3081	2.5743	3.5425	4.6961	1.0079	2.0663	3.1938
C4	2.0490	1.3298	3.6668		1.2297	4.0727	3.6204	2.6980	2.0244	1.0841	4.5391	5.1496	4.4245
O5	2.5720	2.2803	3.6746	1.2297		3.6760	2.8622	1.8530	3.1571	2.0057	4.6572	4.6923	3.4957
C6	2.7497	3.6700	1.2734	4.0727	3.6760		1.3430	2.0530	4.4944	5.1558	1.9233	1.0804	2.0367
N7	3.0211	3.6822	2.3081	3.6204	2.8622	1.3430		1.0121	4.6429	4.6715	3.1742	2.0337	0.9944
H8	2.5812	3.0032	2.5743	2.6980	1.8530	2.0530	1.0121		3.9972	3.7158	3.5620	2.9525	1.7272
H9	1.7448	0.9960	3.5425	2.0244	3.1571	4.4944	4.6429	3.9972		2.2777	4.0533	5.5136	5.6061
H10	2.9592	2.0290	4.6961	1.0841	2.0057	5.1558	4.6715	3.7158	2.2777		5.5207	6.2333	5.4295
H11	2.5775	3.5880	1.0079	4.5391	4.6572	1.9233	3.1742	3.5620	4.0533	5.5207		2.2716	3.9588
H12	3.7741	4.7267	2.0663	5.1496	4.6923	1.0804	2.0337	2.9525	5.5136	6.2333	2.2716		2.2853
H13	4.0114	4.6316	3.1938	4.4245	3.4957	2.0367	0.9944	1.7272	5.6061	5.4295	3.9588	2.2853

Number	Element	Mulliken
1	H	0.444
2	N	-0.965
3	N	-0.779
4	C	0.630
5	O	-0.652
6	C	0.488
7	N	-0.945
8	H	0.417
9	H	0.340
10	H	0.191
11	H	0.283
12	H	0.209
13	H	0.339

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

using model chemistry: HF_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
	1.946	-1.378	0.000	2.385
CHELPG
AIM
ESP

<r²>	213.648
(<r²>)^1/2	14.617

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

using model chemistry: HF_cp/3-21G

States and conformations

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