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	hartrees
Energy at 0K	-318.169856
Energy at 298.15K	-318.178953
HF Energy	-318.169856
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.085584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3942	3566	116.03
2	A	3916	3542	104.78
3	A	3772	3412	10.25
4	A	3719	3364	393.09
5	A	3618	3273	386.67
6	A	3227	2919	57.39
7	A	3154	2853	113.53
8	A	1917	1734	771.31
9	A	1851	1675	197.51
10	A	1800	1628	26.10
11	A	1780	1610	15.77
12	A	1557	1408	56.81
13	A	1545	1398	26.34
14	A	1452	1314	72.55
15	A	1419	1284	148.28
16	A	1237	1119	116.93
17	A	1193	1079	0.00
18	A	1190	1077	0.29
19	A	1189	1075	1.83
20	A	1182	1069	7.26
21	A	857	775	135.03
22	A	855	773	1.76
23	A	737	667	66.65
24	A	668	604	16.62
25	A	616	558	10.00
26	A	477	431	120.37
27	A	317	287	85.29
28	A	177	160	59.20
29	A	154	139	8.57
30	A	143	130	0.05
31	A	137	124	3.55
32	A	92	83	139.70
33	A	44	40	1.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.613	1.213	0.000
N2	1.608	1.080	0.002
N3	-1.488	1.175	-0.002
C4	2.127	-0.146	0.000
O5	1.498	-1.167	-0.003
C6	-2.129	0.086	-0.000
N7	-1.551	-1.123	0.003
H8	-0.557	-1.216	0.001
H9	2.207	1.867	0.004
H10	3.218	-0.160	0.003
H11	-2.110	1.955	-0.004
H12	-3.211	0.048	0.000
H13	-2.109	-1.937	0.004

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0040	2.1014	2.0344	2.5383	2.9648	3.1837	2.6956	1.7230	2.9444	2.8225	3.9973	4.1629
N2	1.0040		3.0976	1.3313	2.2491	3.8674	3.8511	3.1557	0.9890	2.0320	3.8199	4.9284	4.7875
N3	2.1014	3.0976		3.8491	3.7945	1.2641	2.2984	2.5657	3.7591	4.8915	0.9976	2.0586	3.1734
C4	2.0344	1.3313	3.8491		1.1990	4.2628	3.8057	2.8896	2.0147	1.0905	4.7297	5.3419	4.5995
O5	2.5383	2.2491	3.7945	1.1990		3.8372	3.0492	2.0555	3.1154	1.9924	4.7708	4.8632	3.6885
C6	2.9648	3.8674	1.2641	4.2628	3.8372		1.3394	2.0410	4.6878	5.3526	1.8694	1.0825	2.0227
N7	3.1837	3.8511	2.2984	3.8057	3.0492	1.3394		0.9984	4.8020	4.8647	3.1278	2.0316	0.9874
H8	2.6956	3.1557	2.5657	2.8896	2.0555	2.0410	0.9984		4.1405	3.9194	3.5307	2.9398	1.7115
H9	1.7230	0.9890	3.7591	2.0147	3.1154	4.6878	4.8020	4.1405		2.2656	4.3179	5.7150	5.7532
H10	2.9444	2.0320	4.8915	1.0905	1.9924	5.3526	4.8647	3.9194	2.2656		5.7324	6.4321	5.6153
H11	2.8225	3.8199	0.9976	4.7297	4.7708	1.8694	3.1278	3.5307	4.3179	5.7324		2.2014	3.8919
H12	3.9973	4.9284	2.0586	5.3419	4.8632	1.0825	2.0316	2.9398	5.7150	6.4321	2.2014		2.2708
H13	4.1629	4.7875	3.1734	4.5995	3.6885	2.0227	0.9874	1.7115	5.7532	5.6153	3.8919	2.2708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.546	H1	N2	H9	119.656
H1	N3	C6	121.506	H1	N3	H11	127.557
N2	H1	N3	171.380	N2	C4	O5	125.384
N2	C4	H10	113.710	N3	C6	N7	123.943
N3	C6	H12	122.443	C4	N2	H9	119.798
C4	O5	H8	123.040	O5	C4	H10	120.906
O5	H8	N7	173.265	C6	N3	H11	110.938
C6	N7	H8	120.935	C6	N7	H13	119.998
N7	C6	H12	113.615	H8	N7	H13	119.067

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

using model chemistry: HF/daug-cc-pVTZ

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	1.021
2	N	-0.731
3	N	-0.927
4	C	-0.556
5	O	-0.965
6	C	-1.634
7	N	-0.320
8	H	1.191
9	H	0.056
10	H	1.274
11	H	0.378
12	H	1.427
13	H	-0.215

	x	y	z	Total
	-0.965	1.545	0.011	1.822
CHELPG
AIM
ESP

	x	y	z
x	8.631	0.455	0.002
y	0.455	9.766	-0.001
z	0.002	-0.001	5.747

<r²>	229.549
(<r²>)^1/2	15.151

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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