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	hartrees
Energy at 0K	-318.158724
Energy at 298.15K	-318.168920
Counterpoise corrected energy	-318.140656
CP Energy at 298.15K	-318.150668
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	231.665981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3488	56.50
2	A'	3563	3438	27.21
3	A'	3407	3288	1.50
4	A'	3082	2974	797.90
5	A'	3044	2937	398.55
6	A'	2964	2860	291.06
7	A'	2643	2551	1362.03
8	A'	1814	1750	71.23
9	A'	1775	1712	307.00
10	A'	1710	1650	151.84
11	A'	1641	1584	5.16
12	A'	1439	1388	39.90
13	A'	1419	1369	31.17
14	A'	1395	1346	29.82
15	A'	1366	1318	69.29
16	A'	1176	1135	70.64
17	A'	1148	1108	26.02
18	A'	1141	1101	4.59
19	A'	694	669	8.11
20	A'	615	594	4.60
21	A'	310	299	111.70
22	A'	233	225	0.07
23	A'	193	186	1.23
24	A"	1183	1142	228.65
25	A"	1103	1065	12.01
26	A"	1064	1027	30.59
27	A"	1015	979	119.93
28	A"	759	733	118.83
29	A"	609	588	98.59
30	A"	473	457	58.29
31	A"	265	256	1.36
32	A"	184	178	78.12
33	A"	84	81	11.70

Atom	x (Å)	y (Å)
H1	-0.014	-1.266
N2	-1.068	-1.455
N3	1.615	-0.776
C4	-1.941	-0.438
O5	-1.654	0.786
C6	1.934	0.484
N7	1.021	1.477
H8	0.000	1.261
H9	-1.416	-2.408
H10	-2.997	-0.755
H11	2.429	-1.401
H12	2.972	0.832
H13	1.326	2.442

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0703	1.7011	2.0969	2.6267	2.6192	2.9323	2.5272	1.8079	3.0261	2.4473	3.6500	3.9426
N2	1.0703		2.7670	1.3401	2.3165	3.5738	3.6004	2.9186	1.0150	2.0522	3.4974	4.6425	4.5733
N3	1.7011	2.7670		3.5716	3.6227	1.3002	2.3300	2.5994	3.4419	4.6117	1.0268	2.1046	3.2307
C4	2.0969	1.3401	3.5716		1.2578	3.9834	3.5279	2.5800	2.0391	1.1025	4.4750	5.0748	4.3553
O5	2.6267	2.3165	3.6227	1.2578		3.6006	2.7632	1.7209	3.2036	2.0445	4.6320	4.6263	3.4089
C6	2.6192	3.5738	1.3002	3.9834	3.6006		1.3486	2.0841	4.4258	5.0845	1.9493	1.0949	2.0497
N7	2.9323	3.6004	2.3300	3.5279	2.7632	1.3486		1.0439	4.5867	4.5970	3.2041	2.0545	1.0114
H8	2.5272	2.9186	2.5994	2.5800	1.7209	2.0841	1.0439		3.9333	3.6123	3.6039	3.0028	1.7753
H9	1.8079	1.0150	3.4419	2.0391	3.2036	4.4258	4.5867	3.9333		2.2880	3.9745	5.4547	5.5715
H10	3.0261	2.0522	4.6117	1.1025	2.0445	5.0845	4.5970	3.6123	2.2880		5.4645	6.1767	5.3767
H11	2.4473	3.4974	1.0268	4.4750	4.6320	1.9493	3.2041	3.6039	3.9745	5.4645		2.2984	3.9980
H12	3.6500	4.6425	2.1046	5.0748	4.6263	1.0949	2.0545	3.0028	5.4547	6.1767	2.2984		2.3022
H13	3.9426	4.5733	3.2307	4.3553	3.4089	2.0497	1.0114	1.7753	5.5715	5.3767	3.9980	2.3022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.493	H1	N2	H9	120.196
H1	N3	C6	120.964	H1	N3	H11	125.757
N2	H1	N3	173.426	N2	C4	O5	126.144
N2	C4	H10	113.961	N3	C6	N7	123.192
N3	C6	H12	122.753	C4	N2	H9	119.311
C4	O5	H8	119.218	O5	C4	H10	119.895
O5	H8	N7	175.923	C6	N3	H11	113.279
C6	N7	H8	120.640	C6	N7	H13	119.891
N7	C6	H12	114.055	H8	N7	H13	119.470

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

using model chemistry: B3LYPultrafine/3-21G

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	0.370
2	N	-0.766
3	N	-0.640
4	C	0.425
5	O	-0.507
6	C	0.338
7	N	-0.758
8	H	0.349
9	H	0.295
10	H	0.158
11	H	0.256
12	H	0.179
13	H	0.301

	x	y	z	Total
	2.016	-1.205	0.000	2.349
CHELPG
AIM
ESP

	x	y	z
x	7.717	0.418	0.000
y	0.418	8.746	0.000
z	0.000	0.000	1.879

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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