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	hartrees
Energy at 0K	-319.681922
Energy at 298.15K	-319.691184
Counterpoise corrected energy	-319.681499
CP Energy at 298.15K	-319.690754
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	229.655486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3590	77.97
2	A'	3573	3538	43.32
3	A'	3470	3435	7.28
4	A'	3161	3129	985.93
5	A'	2977	2947	56.43
6	A'	2891	2862	631.52
7	A'	2866	2838	622.65
8	A'	1715	1698	577.10
9	A'	1672	1655	86.19
10	A'	1606	1590	0.44
11	A'	1585	1569	0.08
12	A'	1383	1369	22.24
13	A'	1371	1358	15.76
14	A'	1325	1312	30.94
15	A'	1313	1300	87.77
16	A'	1126	1115	61.21
17	A'	1088	1077	1.29
18	A'	1072	1062	10.38
19	A'	635	628	8.28
20	A'	574	568	6.85
21	A'	236	233	96.83
22	A'	177	175	1.68
23	A'	160	158	0.33
24	A"	1027	1017	21.80
25	A"	1007	997	0.00
26	A"	900	891	27.78
27	A"	805	797	6.09
28	A"	730	723	117.47
29	A"	511	506	78.83
30	A"	365	362	55.82
31	A"	159	157	5.13
32	A"	111	110	81.60
33	A"	58	58	7.21

Atom	x (Å)	y (Å)
H1	-0.026	-1.283
N2	-1.054	-1.505
N3	1.705	-0.689
C4	-1.977	-0.529
O5	-1.738	0.685
C6	1.963	0.581
N7	1.004	1.528
H8	0.000	1.271
H9	-1.364	-2.469
H10	-3.026	-0.900
H11	2.568	-1.235
H12	2.989	0.983
H13	1.265	2.503

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0520	1.8302	2.0919	2.6085	2.7263	2.9935	2.5538	1.7880	3.0246	2.5943	3.7719	4.0001
N2	1.0520		2.8775	1.3430	2.2935	3.6682	3.6646	2.9686	1.0132	2.0624	3.6323	4.7475	4.6302
N3	1.8302	2.8775		3.6857	3.7074	1.2963	2.3253	2.5978	3.5479	4.7361	1.0206	2.1083	3.2225
C4	2.0919	1.3430	3.6857		1.2365	4.0935	3.6211	2.6731	2.0352	1.1130	4.5994	5.1913	4.4383
O5	2.6085	2.2935	3.7074	1.2365		3.7028	2.8685	1.8343	3.1761	2.0421	4.7145	4.7370	3.5105
C6	2.7263	3.6682	1.2963	4.0935	3.7028		1.3479	2.0807	4.5138	5.2046	1.9139	1.1020	2.0449
N7	2.9935	3.6646	2.3253	3.6211	2.8685	1.3479		1.0360	4.6455	4.7045	3.1746	2.0592	1.0096
H8	2.5538	2.9686	2.5978	2.6731	1.8343	2.0807	1.0360		3.9807	3.7241	3.5875	3.0031	1.7659
H9	1.7880	1.0132	3.5479	2.0352	3.1761	4.5138	4.6455	3.9807		2.2861	4.1211	5.5559	5.6243
H10	3.0246	2.0624	4.7361	1.1130	2.0421	5.2046	4.7045	3.7241	2.2861		5.6041	6.3034	5.4765
H11	2.5943	3.6323	1.0206	4.5994	4.7145	1.9139	3.1746	3.5875	4.1211	5.6041		2.2572	3.9584
H12	3.7719	4.7475	2.1083	5.1913	4.7370	1.1020	2.0592	3.0031	5.5559	6.3034	2.2572		2.2990
H13	4.0001	4.6302	3.2225	4.4383	3.5105	2.0449	1.0096	1.7659	5.6243	5.4765	3.9584	2.2990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.245	H1	N2	H9	119.934
H1	N3	C6	120.415	H1	N3	H11	128.762
N2	H1	N3	173.210	N2	C4	O5	125.475
N2	C4	H10	113.900	N3	C6	N7	123.129
N3	C6	H12	122.857	C4	N2	H9	118.822
C4	O5	H8	119.759	O5	C4	H10	120.625
O5	H8	N7	175.750	C6	N3	H11	110.823
C6	N7	H8	121.017	C6	N7	H13	119.622
N7	C6	H12	114.013	H8	N7	H13	119.361

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

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	0.299
2	N	-0.554
3	N	-0.861
4	C	0.787
5	O	-0.664
6	C	0.943
7	N	-0.631
8	H	0.292
9	H	0.094
10	H	0.028
11	H	0.114
12	H	0.043
13	H	0.112

	x	y	z	Total
	1.683	-0.983	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	10.607	0.280	0.000
y	0.280	11.376	0.000
z	0.000	0.000	6.202

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

States and conformations

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