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	hartrees
Energy at 0K	-319.582485
Energy at 298.15K	-319.591819
HF Energy	-319.273861
Nuclear repulsion energy	228.592533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3530	82.81
2	A	3691	3504	65.19
3	A	3540	3361	1.82
4	A	3415	3242	701.69
5	A	3231	3067	672.39
6	A	3113	2955	100.38
7	A	3027	2873	189.63
8	A	1812	1720	508.59
9	A	1773	1683	103.87
10	A	1701	1615	6.18
11	A	1684	1599	5.55
12	A	1461	1386	34.44
13	A	1450	1376	14.09
14	A	1398	1327	28.18
15	A	1372	1302	89.26
16	A	1179	1119	73.44
17	A	1140	1082	3.30
18	A	1122	1065	2.37
19	A	1075	1021	10.56
20	A	1060	1006	0.54
21	A	900	855	109.96
22	A	816	774	9.24
23	A	762	724	177.65
24	A	648	615	11.46
25	A	592	562	6.64
26	A	486	461	115.01
27	A	371	353	115.90
28	A	238	226	72.08
29	A	186	176	1.88
30	A	165	157	2.28
31	A	152	144	4.75
32	A	120	114	107.86
33	A	61	58	6.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.474	1.214	0.027
N2	1.503	1.104	0.025
N3	-1.437	1.182	-0.007
C4	2.068	-0.114	-0.009
O5	1.464	-1.190	-0.044
C6	-2.073	0.058	-0.029
N7	-1.459	-1.140	0.090
H8	-0.437	-1.192	0.052
H9	2.090	1.923	0.058
H10	3.172	-0.088	-0.006
H11	-2.091	1.959	-0.072
H12	-3.162	-0.012	-0.117
H13	-1.979	-1.977	-0.117

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0344	1.9113	2.0749	2.6005	2.7980	3.0473	2.5731	1.7650	2.9956	2.6725	3.8405	4.0276
N2	1.0344		2.9405	1.3433	2.2952	3.7263	3.7171	3.0062	1.0082	2.0515	3.6948	4.7990	4.6516
N3	1.9113	2.9405		3.7367	3.7473	1.2920	2.3248	2.5770	3.6044	4.7801	1.0172	2.1018	3.2076
C4	2.0749	1.3433	3.7367		1.2342	4.1452	3.6753	2.7282	2.0379	1.1036	4.6469	5.2327	4.4568
O5	2.6005	2.2952	3.7473	1.2342		3.7513	2.9271	1.9038	3.1765	2.0319	4.7486	4.7747	3.5329
C6	2.7980	3.7263	1.2920	4.1452	3.7513		1.3520	2.0611	4.5629	5.2470	1.9010	1.0949	2.0395
N7	3.0473	3.7171	2.3248	3.6753	2.9271	1.3520		1.0243	4.6888	4.7499	3.1668	2.0532	1.0064
H8	2.5731	3.0062	2.5770	2.7282	1.9038	2.0611	1.0243		4.0114	3.7741	3.5606	2.9747	1.7384
H9	1.7650	1.0082	3.6044	2.0379	3.1765	4.5629	4.6888	4.0114		2.2845	4.1830	5.6006	5.6391
H10	2.9956	2.0515	4.7801	1.1036	2.0319	5.2470	4.7499	3.7741	2.2845		5.6467	6.3354	5.4869
H11	2.6725	3.6948	1.0172	4.6469	4.7486	1.9010	3.1668	3.5606	4.1830	5.6467		2.2440	3.9377
H12	3.8405	4.7990	2.1018	5.2327	4.7747	1.0949	2.0532	2.9747	5.6006	6.3354	2.2440		2.2938
H13	4.0276	4.6516	3.2076	4.4568	3.5329	2.0395	1.0064	1.7384	5.6391	5.4869	3.9377	2.2938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.986	H1	N2	H9	119.553
H1	N3	C6	120.493	H1	N3	H11	129.139
N2	H1	N3	172.873	N2	C4	O5	125.811
N2	C4	H10	113.580	N3	C6	N7	123.090
N3	C6	H12	123.207	C4	N2	H9	119.458
C4	O5	H8	119.240	O5	C4	H10	120.609
O5	H8	N7	176.916	C6	N3	H11	110.246
C6	N7	H8	119.662	C6	N7	H13	118.991
N7	C6	H12	113.680	H8	N7	H13	117.750

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

using model chemistry: B2PLYP/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	0.454
2	N	-0.817
3	N	-0.703
4	C	0.426
5	O	-0.550
6	C	0.299
7	N	-0.815
8	H	0.433
9	H	0.347
10	H	0.128
11	H	0.305
12	H	0.145
13	H	0.348

	x	y	z
x	8.337	0.518	0.174
y	0.518	9.082	-0.001
z	0.174	-0.001	2.919

<r²>	219.863
(<r²>)^1/2	14.828

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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