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	hartrees
Energy at 0K	-318.158728
Energy at 298.15K	-318.168933
Counterpoise corrected energy	-318.140664
CP Energy at 298.15K	-318.150689
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	231.643777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3488	56.59
2	A	3563	3438	27.30
3	A	3406	3287	1.51
4	A	3083	2975	802.15
5	A	3044	2938	393.44
6	A	2965	2860	289.20
7	A	2646	2553	1357.30
8	A	1812	1748	75.96
9	A	1774	1711	302.09
10	A	1710	1650	151.39
11	A	1641	1584	5.21
12	A	1439	1388	39.91
13	A	1419	1369	31.76
14	A	1395	1346	30.01
15	A	1366	1318	68.72
16	A	1183	1142	228.36
17	A	1176	1135	71.18
18	A	1148	1108	25.89
19	A	1141	1101	4.16
20	A	1104	1065	11.58
21	A	1064	1027	31.15
22	A	1015	979	120.05
23	A	761	734	118.77
24	A	693	669	8.12
25	A	614	593	4.60
26	A	611	590	98.85
27	A	476	459	58.65
28	A	309	298	111.74
29	A	267	258	1.39
30	A	232	224	0.05
31	A	192	186	1.17
32	A	187	180	77.97
33	A	85	82	11.33

Atom	x (Å)	y (Å)	z (Å)
H1	-0.361	1.213	-0.001
N2	-1.425	1.108	-0.000
N3	1.342	1.187	-0.000
C4	-1.988	-0.109	0.000
O5	-1.377	-1.208	-0.000
C6	1.993	0.062	0.000
N7	1.387	-1.142	-0.000
H8	0.345	-1.213	-0.000
H9	-2.020	1.930	0.000
H10	-3.090	-0.093	0.001
H11	1.954	2.011	0.000
H12	3.087	0.011	0.001
H13	1.943	-1.987	0.000

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0700	1.7024	2.0965	2.6262	2.6203	2.9329	2.5271	1.8076	3.0257	2.4485	3.6512	3.9431
N2	1.0700		2.7681	1.3401	2.3164	3.5749	3.6013	2.9190	1.0150	2.0522	3.4983	4.6437	4.5740
N3	1.7024	2.7681		3.5726	3.6232	1.3002	2.3299	2.5989	3.4427	4.6127	1.0268	2.1047	3.2306
C4	2.0965	1.3401	3.5726		1.2578	3.9846	3.5290	2.5810	2.0392	1.1025	4.4758	5.0760	4.3562
O5	2.6262	2.3164	3.6232	1.2578		3.6016	2.7642	1.7220	3.2036	2.0445	4.6325	4.6273	3.4098
C6	2.6203	3.5749	1.3002	3.9846	3.6016		1.3486	2.0839	4.4267	5.0857	1.9493	1.0949	2.0498
N7	2.9329	3.6013	2.3299	3.5290	2.7642	1.3486		1.0438	4.5875	4.5981	3.2040	2.0545	1.0114
H8	2.5271	2.9190	2.5989	2.5810	1.7220	2.0839	1.0438		3.9337	3.6134	3.6034	3.0026	1.7752
H9	1.8076	1.0150	3.4427	2.0392	3.2036	4.4267	4.5875	3.9337		2.2882	3.9751	5.4557	5.5721
H10	3.0257	2.0522	4.6127	1.1025	2.0445	5.0857	4.5981	3.6134	2.2882		5.4654	6.1779	5.3776
H11	2.4485	3.4983	1.0268	4.4758	4.6325	1.9493	3.2040	3.6034	3.9751	5.4654		2.2985	3.9981
H12	3.6512	4.6437	2.1047	5.0760	4.6273	1.0949	2.0545	3.0026	5.4557	6.1779	2.2985		2.3024
H13	3.9431	4.5740	3.2306	4.3562	3.4098	2.0498	1.0114	1.7752	5.5721	5.3776	3.9981	2.3024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.482	H1	N2	H9	120.192
H1	N3	C6	120.966	H1	N3	H11	125.757
N2	H1	N3	173.444	N2	C4	O5	126.135
N2	C4	H10	113.960	N3	C6	N7	123.182
N3	C6	H12	122.763	C4	N2	H9	119.325
C4	O5	H8	119.217	O5	C4	H10	119.905
O5	H8	N7	175.948	C6	N3	H11	113.277
C6	N7	H8	120.626	C6	N7	H13	119.902
N7	C6	H12	114.055	H8	N7	H13	119.472

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

using model chemistry: B3LYP/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
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Number	Element	Mulliken
1	H	0.369
2	N	-0.766
3	N	-0.640
4	C	0.425
5	O	-0.507
6	C	0.338
7	N	-0.758
8	H	0.349
9	H	0.295
10	H	0.158
11	H	0.256
12	H	0.179
13	H	0.301

	x	y	z	Total
	1.609	1.711	0.002	2.348
CHELPG
AIM
ESP

	x	y	z
x	8.014	-0.626	0.000
y	-0.626	8.449	0.000
z	0.000	0.000	1.880

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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