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	hartrees
Energy at 0K	-319.584396
Energy at 298.15K	-319.593610
Counterpoise corrected energy	-319.583265
CP Energy at 298.15K	-319.592475
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.957895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3598	87.13
2	A'	3582	3541	45.91
3	A'	3479	3440	7.36
4	A'	3177	3141	979.22
5	A'	2992	2958	69.96
6	A'	2902	2869	20.14
7	A'	2869	2836	1336.03
8	A'	1726	1706	607.11
9	A'	1686	1666	102.86
10	A'	1615	1597	0.28
11	A'	1591	1573	0.68
12	A'	1385	1369	24.29
13	A'	1372	1357	17.04
14	A'	1332	1317	31.55
15	A'	1319	1304	85.81
16	A'	1126	1113	59.15
17	A'	1090	1078	1.36
18	A'	1074	1062	9.63
19	A'	634	627	7.64
20	A'	573	566	7.95
21	A'	236	233	98.46
22	A'	178	176	1.00
23	A'	163	161	0.35
24	A"	1028	1017	37.88
25	A"	998	987	0.35
26	A"	906	896	33.92
27	A"	805	795	9.70
28	A"	719	711	150.90
29	A"	513	507	94.98
30	A"	356	352	62.89
31	A"	152	151	11.27
32	A"	99	97	98.31
33	A"	58	57	4.90

Atom	x (Å)	y (Å)
H1	-0.018	-1.284
N2	-1.051	-1.510
N3	1.697	-0.694
C4	-1.979	-0.532
O5	-1.739	0.690
C6	1.966	0.582
N7	1.007	1.536
H8	0.000	1.279
H9	-1.358	-2.479
H10	-3.032	-0.901
H11	2.559	-1.247
H12	2.998	0.979
H13	1.270	2.514

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0570	1.8140	2.1001	2.6191	2.7240	3.0006	2.5634	1.7950	3.0373	2.5773	3.7711	4.0106
N2	1.0570		2.8665	1.3481	2.3055	3.6713	3.6759	2.9806	1.0166	2.0719	3.6192	4.7529	4.6452
N3	1.8140	2.8665		3.6798	3.7044	1.3038	2.3341	2.6025	3.5381	4.7330	1.0238	2.1197	3.2364
C4	2.1001	1.3481	3.6798		1.2462	4.0998	3.6326	2.6831	2.0436	1.1151	4.5938	5.2016	4.4537
O5	2.6191	2.3055	3.7044	1.2462		3.7069	2.8732	1.8359	3.1925	2.0506	4.7141	4.7455	3.5180
C6	2.7240	3.6713	1.3038	4.0998	3.7069		1.3529	2.0864	4.5186	5.2132	1.9220	1.1055	2.0542
N7	3.0006	3.6759	2.3341	3.6326	2.8732	1.3529		1.0393	4.6597	4.7170	3.1859	2.0668	1.0129
H8	2.5634	2.9806	2.6025	2.6831	1.8359	2.0864	1.0393		3.9961	3.7343	3.5955	3.0127	1.7711
H9	1.7950	1.0166	3.5381	2.0436	3.1925	4.5186	4.6597	3.9961		2.3001	4.1058	5.5618	5.6422
H10	3.0373	2.0719	4.7330	1.1151	2.0506	5.2132	4.7170	3.7343	2.3001		5.6008	6.3158	5.4922
H11	2.5773	3.6192	1.0238	4.5938	4.7141	1.9220	3.1859	3.5955	4.1058	5.6008		2.2693	3.9756
H12	3.7711	4.7529	2.1197	5.2016	4.7455	1.1055	2.0668	3.0127	5.5618	6.3158	2.2693		2.3111
H13	4.0106	4.6452	3.2364	4.4537	3.5180	2.0542	1.0129	1.7711	5.6422	5.4922	3.9756	2.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.182	H1	N2	H9	119.900
H1	N3	C6	120.908	H1	N3	H11	128.335
N2	H1	N3	173.350	N2	C4	O5	125.364
N2	C4	H10	114.187	N3	C6	N7	122.926
N3	C6	H12	123.021	C4	N2	H9	118.918
C4	O5	H8	119.822	O5	C4	H10	120.449
O5	H8	N7	175.590	C6	N3	H11	110.757
C6	N7	H8	120.858	C6	N7	H13	119.832
N7	C6	H12	114.053	H8	N7	H13	119.310

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

using model chemistry: PBEPBE/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
	1.903	-1.073	0.000	2.185
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: PBEPBE/6-31+G**

States and conformations

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