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	hartrees
Energy at 0K	-319.915431
Energy at 298.15K	-319.924713
Counterpoise corrected energy	-319.909775
CP Energy at 298.15K	-319.919028
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.943028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3539	74.25
2	A	3657	3503	51.80
3	A	3516	3368	1.32
4	A	3361	3220	760.51
5	A	3153	3020	723.20
6	A	3071	2942	128.57
7	A	2978	2853	216.67
8	A	1809	1733	540.84
9	A	1760	1686	111.91
10	A	1691	1620	7.14
11	A	1672	1602	3.53
12	A	1453	1392	35.10
13	A	1442	1381	12.68
14	A	1385	1326	29.08
15	A	1362	1305	89.71
16	A	1171	1121	74.08
17	A	1131	1083	1.89
18	A	1117	1070	3.10
19	A	1068	1024	9.37
20	A	1054	1010	0.56
21	A	905	867	100.86
22	A	814	780	9.73
23	A	752	720	163.98
24	A	651	623	11.31
25	A	593	568	6.53
26	A	493	472	110.19
27	A	347	333	88.79
28	A	240	230	77.61
29	A	187	179	1.43
30	A	165	158	0.74
31	A	151	145	9.65
32	A	106	102	117.94
33	A	60	57	1.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.461	1.216	0.019
N2	1.494	1.105	0.018
N3	-1.431	1.182	-0.005
C4	2.060	-0.113	-0.007
O5	1.460	-1.189	-0.031
C6	-2.065	0.058	-0.021
N7	-1.451	-1.142	0.065
H8	-0.426	-1.201	0.037
H9	2.083	1.925	0.040
H10	3.167	-0.086	-0.006
H11	-2.084	1.961	-0.051
H12	-3.158	-0.012	-0.086
H13	-1.983	-1.983	-0.087

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0387	1.8924	2.0792	2.6045	2.7794	3.0361	2.5754	1.7694	3.0026	2.6529	3.8237	4.0275
N2	1.0387		2.9257	1.3429	2.2940	3.7099	3.7041	3.0008	1.0096	2.0534	3.6796	4.7855	4.6512
N3	1.8924	2.9257		3.7230	3.7386	1.2906	2.3247	2.5868	3.5911	4.7689	1.0179	2.1016	3.2139
C4	2.0792	1.3429	3.7230		1.2317	4.1285	3.6591	2.7142	2.0383	1.1071	4.6341	5.2198	4.4551
O5	2.6045	2.2940	3.7386	1.2317		3.7393	2.9131	1.8876	3.1756	2.0317	4.7416	4.7664	3.5340
C6	2.7794	3.7099	1.2906	4.1285	3.7393		1.3505	2.0680	4.5486	5.2337	1.9035	1.0974	2.0440
N7	3.0361	3.7041	2.3247	3.6591	2.9131	1.3505		1.0270	4.6784	4.7372	3.1689	2.0528	1.0071
H8	2.5754	3.0008	2.5868	2.7142	1.8876	2.0680	1.0270		4.0082	3.7621	3.5720	2.9826	1.7465
H9	1.7694	1.0096	3.5911	2.0383	3.1756	4.5486	4.6784	4.0082		2.2849	4.1675	5.5886	5.6404
H10	3.0026	2.0534	4.7689	1.1071	2.0317	5.2337	4.7372	3.7621	2.2849		5.6357	6.3259	5.4884
H11	2.6529	3.6796	1.0179	4.6341	4.7416	1.9035	3.1689	3.5720	4.1675	5.6357		2.2470	3.9459
H12	3.8237	4.7855	2.1016	5.2198	4.7664	1.0974	2.0528	2.9826	5.5886	6.3259	2.2470		2.2951
H13	4.0275	4.6512	3.2139	4.4551	3.5340	2.0440	1.0071	1.7465	5.6404	5.4884	3.9459	2.2951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.089	H1	N2	H9	119.491
H1	N3	C6	120.488	H1	N3	H11	128.922
N2	H1	N3	172.753	N2	C4	O5	125.945
N2	C4	H10	113.535	N3	C6	N7	123.312
N3	C6	H12	123.096	C4	N2	H9	119.419
C4	O5	H8	119.457	O5	C4	H10	120.520
O5	H8	N7	176.226	C6	N3	H11	110.526
C6	N7	H8	120.259	C6	N7	H13	119.507
N7	C6	H12	113.581	H8	N7	H13	118.315

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

using model chemistry: B3LYPultrafine/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
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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

	x	y	z	Total
	-1.294	1.547	-0.323	2.042
CHELPG
AIM
ESP

	x	y	z
x	8.539	0.525	0.127
y	0.525	9.040	0.002
z	0.127	0.002	2.916

<r²>	218.872
(<r²>)^1/2	14.794

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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