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	hartrees
Energy at 0K	-319.909716
Energy at 298.15K	-319.900625
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3548	74.21
2	A	3657	3512	51.72
3	A	3515	3376	1.33
4	A	3361	3227	759.85
5	A	3153	3028	723.78
6	A	3071	2949	128.85
7	A	2979	2860	217.14
8	A	1809	1738	538.10
9	A	1761	1691	114.69
10	A	1693	1626	6.91
11	A	1673	1606	3.55
12	A	1454	1396	34.87
13	A	1442	1385	12.73
14	A	1385	1330	27.59
15	A	1363	1309	91.86
16	A	1171	1124	74.06
17	A	1132	1087	2.12
18	A	1117	1073	3.08
19	A	1069	1027	9.69
20	A	1054	1012	0.56
21	A	907	871	100.28
22	A	816	784	11.70
23	A	752	722	162.20
24	A	652	626	11.19
25	A	594	570	6.60
26	A	493	473	109.31
27	A	348	335	88.53
28	A	241	232	77.51
29	A	188	181	1.55
30	A	166	159	0.74
31	A	151	145	9.99
32	A	108	103	118.63
33	A	61	58	1.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.462	1.217	0.019
N2	1.494	1.105	0.017
N3	-1.430	1.182	-0.004
C4	2.060	-0.113	-0.007
O5	1.460	-1.189	-0.030
C6	-2.065	0.058	-0.021
N7	-1.451	-1.141	0.064
H8	-0.426	-1.202	0.037
H9	2.083	1.924	0.040
H10	3.167	-0.087	-0.005
H11	-2.083	1.962	-0.050
H12	-3.158	-0.011	-0.085
H13	-1.983	-1.983	-0.088

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0387	1.8924	2.0792	2.6046	2.7796	3.0366	2.5762	1.7694	3.0026	2.6528	3.8239	4.0280
N2	1.0387		2.9257	1.3429	2.2940	3.7100	3.7044	3.0013	1.0096	2.0533	3.6796	4.7856	4.6516
N3	1.8924	2.9257		3.7227	3.7382	1.2906	2.3247	2.5870	3.5913	4.7687	1.0179	2.1016	3.2139
C4	2.0792	1.3429	3.7227		1.2317	4.1282	3.6590	2.7141	2.0382	1.1071	4.6339	5.2195	4.4551
O5	2.6046	2.2940	3.7382	1.2317		3.7388	2.9128	1.8872	3.1756	2.0316	4.7412	4.7660	3.5340
C6	2.7796	3.7100	1.2906	4.1282	3.7388		1.3505	2.0680	4.5489	5.2334	1.9034	1.0974	2.0439
N7	3.0366	3.7044	2.3247	3.6590	2.9128	1.3505		1.0270	4.6788	4.7370	3.1689	2.0528	1.0071
H8	2.5762	3.0013	2.5870	2.7141	1.8872	2.0680	1.0270		4.0087	3.7619	3.5722	2.9826	1.7465
H9	1.7694	1.0096	3.5913	2.0382	3.1756	4.5489	4.6788	4.0087		2.2848	4.1678	5.5888	5.6408
H10	3.0026	2.0533	4.7687	1.1071	2.0316	5.2334	4.7370	3.7619	2.2848		5.6356	6.3257	5.4884
H11	2.6528	3.6796	1.0179	4.6339	4.7412	1.9034	3.1689	3.5722	4.1678	5.6356		2.2469	3.9457
H12	3.8239	4.7856	2.1016	5.2195	4.7660	1.0974	2.0528	2.9826	5.5888	6.3257	2.2469		2.2949
H13	4.0280	4.6516	3.2139	4.4551	3.5340	2.0439	1.0071	1.7465	5.6408	5.4884	3.9457	2.2949

Number	Element	Mulliken
1	H	0.410
2	N	-0.729
3	N	-0.640
4	C	0.359
5	O	-0.486
6	C	0.259
7	N	-0.735
8	H	0.396
9	H	0.323
10	H	0.105
11	H	0.287
12	H	0.122
13	H	0.328

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

using model chemistry: B3LYP_cp/6-31G*

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
	-1.293	1.547	-0.320	2.041
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp/6-31G*

States and conformations

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