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	hartrees
Energy at 0K	-319.864980
Energy at 298.15K	-319.874177
HF Energy	-319.864980
Nuclear repulsion energy	229.594048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3606	75.25
2	A	3601	3554	42.10
3	A	3483	3438	5.59
4	A	3237	3195	875.92
5	A	2988	2949	106.94
6	A	2974	2936	880.04
7	A	2876	2838	275.32
8	A	1724	1702	558.54
9	A	1686	1664	102.83
10	A	1628	1607	2.25
11	A	1604	1583	2.34
12	A	1394	1376	34.52
13	A	1390	1372	13.04
14	A	1340	1322	36.65
15	A	1315	1298	86.76
16	A	1133	1118	72.57
17	A	1094	1080	1.11
18	A	1080	1066	6.24
19	A	1035	1022	16.43
20	A	1019	1005	0.00
21	A	890	878	32.21
22	A	795	785	2.07
23	A	732	722	120.73
24	A	637	629	9.03
25	A	580	572	7.16
26	A	502	496	80.68
27	A	350	345	55.78
28	A	231	228	91.43
29	A	180	178	0.85
30	A	161	159	0.32
31	A	150	148	7.81
32	A	93	92	87.95
33	A	47	46	4.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.428	1.207	-0.001
N2	1.465	1.107	0.001
N3	-1.429	1.178	-0.001
C4	2.052	-0.101	0.001
O5	1.464	-1.183	-0.002
C6	-2.055	0.047	0.000
N7	-1.426	-1.144	0.001
H8	-0.400	-1.203	-0.000
H9	2.045	1.931	0.003
H10	3.161	-0.058	0.003
H11	-2.084	1.955	-0.001
H12	-3.151	-0.029	0.002
H13	-1.965	-1.993	0.003

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0422	1.8571	2.0853	2.6051	2.7405	2.9940	2.5483	1.7722	3.0112	2.6209	3.7861	3.9949
N2	1.0422		2.8951	1.3428	2.2899	3.6764	3.6640	2.9690	1.0083	2.0568	3.6492	4.7538	4.6226
N3	1.8571	2.8951		3.7086	3.7343	1.2925	2.3221	2.5940	3.5549	4.7531	1.0161	2.1028	3.2153
C4	2.0853	1.3428	3.7086		1.2316	4.1100	3.6310	2.6884	2.0327	1.1094	4.6188	5.2034	4.4397
O5	2.6051	2.2899	3.7343	1.2316		3.7283	2.8903	1.8642	3.1685	2.0358	4.7367	4.7571	3.5229
C6	2.7405	3.6764	1.2925	4.1100	3.7283		1.3474	2.0745	4.5126	5.2169	1.9077	1.0983	2.0417
N7	2.9940	3.6640	2.3221	3.6310	2.8903	1.3474		1.0276	4.6377	4.7134	3.1681	2.0540	1.0049
H8	2.5483	2.9690	2.5940	2.6884	1.8642	2.0745	1.0276		3.9756	3.7403	3.5790	2.9909	1.7524
H9	1.7722	1.0083	3.5549	2.0327	3.1685	4.5126	4.6377	3.9756		2.2808	4.1292	5.5536	5.6104
H10	3.0112	2.0568	4.7531	1.1094	2.0358	5.2169	4.7134	3.7403	2.2808		5.6175	6.3115	5.4782
H11	2.6209	3.6492	1.0161	4.6188	4.7367	1.9077	3.1681	3.5790	4.1292	5.6175		2.2525	3.9490
H12	3.7861	4.7538	2.1028	5.2034	4.7571	1.0983	2.0540	2.9909	5.5536	6.3115	2.2525		2.2938
H13	3.9949	4.6226	3.2153	4.4397	3.5229	2.0417	1.0049	1.7524	5.6104	5.4782	3.9490	2.2938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.853	H1	N2	H9	119.195
H1	N3	C6	120.610	H1	N3	H11	127.880
N2	H1	N3	172.557	N2	C4	O5	125.576
N2	C4	H10	113.082	N3	C6	N7	123.579
N3	C6	H12	123.209	C4	N2	H9	119.952
C4	O5	H8	120.535	O5	C4	H10	121.342
O5	H8	N7	175.241	C6	N3	H11	111.409
C6	N7	H8	119.956	C6	N7	H13	119.075
N7	C6	H12	113.191	H8	N7	H13	117.392

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.384
2	N	-0.684
3	N	-0.914
4	C	0.707
5	O	-0.670
6	C	0.832
7	N	-0.762
8	H	0.373
9	H	0.160
10	H	0.097
11	H	0.178
12	H	0.119
13	H	0.179

	x	y	z	Total
	-1.289	1.446	0.012	1.937
CHELPG
AIM
ESP

	x	y	z
x	10.610	0.420	0.001
y	0.420	11.007	-0.000
z	0.001	-0.000	6.166

<r²>	217.821
(<r²>)^1/2	14.759

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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