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	hartrees
Energy at 0K	-319.584398
Energy at 298.15K	-319.593605
Counterpoise corrected energy	-319.583274
CP Energy at 298.15K	-319.592481
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.952516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3599	87.09
2	A'	3583	3542	45.94
3	A'	3481	3441	7.37
4	A'	3177	3141	980.78
5	A'	2993	2959	69.93
6	A'	2902	2869	18.12
7	A'	2870	2837	1335.48
8	A'	1726	1706	609.16
9	A'	1686	1666	100.52
10	A'	1615	1597	0.29
11	A'	1591	1573	0.69
12	A'	1386	1370	24.71
13	A'	1373	1357	16.87
14	A'	1332	1317	31.91
15	A'	1319	1304	85.28
16	A'	1126	1114	59.41
17	A'	1090	1078	1.35
18	A'	1074	1062	9.48
19	A'	634	627	7.66
20	A'	572	566	7.86
21	A'	236	233	98.41
22	A'	178	176	0.98
23	A'	163	161	0.37
24	A"	1028	1016	37.15
25	A"	998	987	0.28
26	A"	905	895	34.28
27	A"	803	794	9.00
28	A"	720	712	150.78
29	A"	512	507	94.67
30	A"	355	351	61.82
31	A"	152	150	11.72
32	A"	97	96	98.32
33	A"	58	57	5.50

Atom	x (Å)	y (Å)
H1	-0.019	-1.284
N2	-1.051	-1.510
N3	1.697	-0.694
C4	-1.980	-0.532
O5	-1.739	0.691
C6	1.967	0.581
N7	1.007	1.535
H8	0.000	1.278
H9	-1.358	-2.479
H10	-3.032	-0.901
H11	2.559	-1.247
H12	2.998	0.980
H13	1.269	2.514

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0570	1.8145	2.1001	2.6192	2.7240	2.9999	2.5623	1.7949	3.0373	2.5781	3.7713	4.0099
N2	1.0570		2.8670	1.3481	2.3055	3.6714	3.6753	2.9795	1.0166	2.0719	3.6200	4.7530	4.6444
N3	1.8145	2.8670		3.6806	3.7054	1.3038	2.3340	2.6024	3.5384	4.7337	1.0238	2.1197	3.2364
C4	2.1001	1.3481	3.6806		1.2462	4.1002	3.6323	2.6825	2.0436	1.1151	4.5948	5.2019	4.4531
O5	2.6192	2.3055	3.7054	1.2462		3.7075	2.8733	1.8359	3.1925	2.0506	4.7151	4.7460	3.5176
C6	2.7240	3.6714	1.3038	4.1002	3.7075		1.3529	2.0864	4.5186	5.2135	1.9221	1.1055	2.0542
N7	2.9999	3.6753	2.3340	3.6323	2.8733	1.3529		1.0393	4.6590	4.7168	3.1859	2.0669	1.0129
H8	2.5623	2.9795	2.6024	2.6825	1.8359	2.0864	1.0393		3.9950	3.7339	3.5954	3.0127	1.7711
H9	1.7949	1.0166	3.5384	2.0436	3.1925	4.5186	4.6590	3.9950		2.3000	4.1064	5.5619	5.6415
H10	3.0373	2.0719	4.7337	1.1151	2.0506	5.2135	4.7168	3.7339	2.3000		5.6017	6.3161	5.4917
H11	2.5781	3.6200	1.0238	4.5948	4.7151	1.9221	3.1859	3.5954	4.1064	5.6017		2.2694	3.9757
H12	3.7713	4.7530	2.1197	5.2019	4.7460	1.1055	2.0669	3.0127	5.5619	6.3161	2.2694		2.3111
H13	4.0099	4.6444	3.2364	4.4531	3.5176	2.0542	1.0129	1.7711	5.6415	5.4917	3.9757	2.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.190	H1	N2	H9	119.897
H1	N3	C6	120.871	H1	N3	H11	128.368
N2	H1	N3	173.371	N2	C4	O5	125.364
N2	C4	H10	114.186	N3	C6	N7	122.920
N3	C6	H12	123.026	C4	N2	H9	118.914
C4	O5	H8	119.779	O5	C4	H10	120.450
O5	H8	N7	175.650	C6	N3	H11	110.761
C6	N7	H8	120.855	C6	N7	H13	119.833
N7	C6	H12	114.054	H8	N7	H13	119.312

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.403
2	N	-0.494
3	N	-0.661
4	C	0.211
5	O	-0.522
6	C	0.084
7	N	-0.547
8	H	0.391
9	H	0.302
10	H	0.114
11	H	0.281
12	H	0.129
13	H	0.310

	x	y	z	Total
	1.902	-1.073	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	9.850	0.250	0.000
y	0.250	10.999	0.000
z	0.000	0.000	5.568

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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