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	hartrees
Energy at 0K	-318.026740
Energy at 298.15K	-318.036070
HF Energy	-318.026740
Counterpoise corrected energy	-318.023479
CP Energy at 298.15K	-318.032780
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.153866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3936	3537	107.74
2	A	3928	3530	106.49
3	A	3774	3391	2.19
4	A	3738	3359	393.21
5	A	3634	3265	424.33
6	A	3277	2945	78.82
7	A	3216	2889	149.62
8	A	1965	1766	745.82
9	A	1899	1706	172.64
10	A	1833	1647	24.34
11	A	1816	1632	23.94
12	A	1584	1423	55.51
13	A	1566	1407	22.48
14	A	1476	1326	41.94
15	A	1444	1297	149.41
16	A	1254	1127	90.28
17	A	1212	1089	17.42
18	A	1205	1082	0.55
19	A	1196	1074	0.66
20	A	1188	1068	9.20
21	A	896	805	206.66
22	A	863	776	30.50
23	A	763	686	160.75
24	A	674	606	19.01
25	A	621	558	9.37
26	A	484	435	145.98
27	A	380	341	169.36
28	A	197	177	56.16
29	A	164	147	4.55
30	A	153	138	2.60
31	A	145	130	11.30
32	A	120	108	120.79
33	A	57	51	8.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.575	1.206	0.031
N2	1.577	1.086	0.039
N3	-1.488	1.172	-0.021
C4	2.116	-0.131	-0.009
O5	1.506	-1.169	-0.061
C6	-2.118	0.074	-0.028
N7	-1.530	-1.129	0.105
H8	-0.530	-1.198	0.065
H9	2.160	1.889	0.083
H10	3.207	-0.126	0.001
H11	-2.117	1.947	-0.097
H12	-3.197	0.018	-0.119
H13	-2.050	-1.948	-0.109

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0093	2.0636	2.0414	2.5526	2.9220	3.1451	2.6462	1.7268	2.9502	2.7950	3.9570	4.1057
N2	1.0093		3.0666	1.3327	2.2581	3.8319	3.8169	3.1078	0.9932	2.0318	3.7955	4.8942	4.7309
N3	2.0636	3.0666		3.8327	3.8008	1.2661	2.3052	2.5578	3.7190	4.8709	1.0013	2.0642	3.1713
C4	2.0414	1.3327	3.8327		1.2043	4.2397	3.7825	2.8543	2.0231	1.0904	4.7171	5.3163	4.5461
O5	2.5526	2.2581	3.8008	1.2043		3.8320	3.0416	2.0405	3.1301	1.9953	4.7791	4.8509	3.6410
C6	2.9220	3.8319	1.2661	4.2397	3.8320		1.3460	2.0371	4.6487	5.3289	1.8743	1.0836	2.0247
N7	3.1451	3.8169	2.3052	3.7825	3.0416	1.3460		1.0035	4.7676	4.8432	3.1385	2.0356	0.9927
H8	2.6462	3.1078	2.5578	2.8543	2.0405	2.0371	1.0035		4.0948	3.8879	3.5268	2.9368	1.7036
H9	1.7268	0.9932	3.7190	2.0231	3.1301	4.6487	4.7676	4.0948		2.2726	4.2812	5.6775	5.6993
H10	2.9502	2.0318	4.8709	1.0904	1.9953	5.3289	4.8432	3.8879	2.2726		5.7143	6.4062	5.5644
H11	2.7950	3.7955	1.0013	4.7171	4.7791	1.8743	3.1385	3.5268	4.2812	5.7143		2.2105	3.8956
H12	3.9570	4.8942	2.0642	5.3163	4.8509	1.0836	2.0356	2.9368	5.6775	6.4062	2.2105		2.2762
H13	4.1057	4.7309	3.1713	4.5461	3.6410	2.0247	0.9927	1.7036	5.6993	5.5644	3.8956	2.2762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.676	H1	N2	H9	119.151
H1	N3	C6	120.811	H1	N3	H11	128.120
N2	H1	N3	172.164	N2	C4	O5	125.689
N2	C4	H10	113.587	N3	C6	N7	123.865
N3	C6	H12	122.732	C4	N2	H9	120.173
C4	O5	H8	121.018	O5	C4	H10	120.723
O5	H8	N7	175.078	C6	N3	H11	110.972
C6	N7	H8	119.524	C6	N7	H13	119.164
N7	C6	H12	113.386	H8	N7	H13	117.173

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

using model chemistry: HF/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	0.492
2	N	-0.924
3	N	-0.770
4	C	0.512
5	O	-0.606
6	C	0.356
7	N	-0.914
8	H	0.466
9	H	0.378
10	H	0.143
11	H	0.329
12	H	0.163
13	H	0.375

	x	y	z	Total
	-1.120	1.758	-0.477	2.138
CHELPG
AIM
ESP

	x	y	z
x	7.204	0.574	0.163
y	0.574	8.277	0.002
z	0.163	0.002	2.869

<r²>	227.254
(<r²>)^1/2	15.075

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

using model chemistry: HF/6-31G*

States and conformations

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