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	hartrees
Energy at 0K	-320.059633
Energy at 298.15K	-320.068918
Counterpoise corrected energy	-320.059277
CP Energy at 298.15K	-320.068551
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	228.240810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3593	91.02
2	A'	3663	3553	62.72
3	A'	3544	3438	7.87
4	A'	3347	3246	743.63
5	A'	3143	3048	733.05
6	A'	3052	2960	97.21
7	A'	2955	2866	169.97
8	A'	1764	1711	620.98
9	A'	1718	1666	117.94
10	A'	1660	1610	4.25
11	A'	1640	1591	2.15
12	A'	1430	1387	38.90
13	A'	1425	1382	16.01
14	A'	1364	1323	43.98
15	A'	1341	1301	103.38
16	A'	1155	1121	82.24
17	A'	1116	1082	1.23
18	A'	1104	1071	2.83
19	A'	643	624	10.35
20	A'	588	570	7.54
21	A'	217	210	81.55
22	A'	168	163	1.35
23	A'	155	151	0.90
24	A"	1066	1034	9.00
25	A"	1057	1025	0.14
26	A"	889	862	50.92
27	A"	798	774	0.98
28	A"	751	729	122.95
29	A"	505	490	87.70
30	A"	363	352	69.38
31	A"	166	161	2.67
32	A"	118	114	92.43
33	A"	59	57	7.80

Atom	x (Å)	y (Å)
H1	-0.037	-1.305
N2	-1.041	-1.550
N3	1.748	-0.615
C4	-1.982	-0.598
O5	-1.770	0.608
C6	1.965	0.652
N7	0.983	1.571
H8	0.000	1.292
H9	-1.318	-2.516
H10	-3.012	-0.990
H11	2.618	-1.133
H12	2.970	1.079
H13	1.213	2.546

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0333	1.9134	2.0696	2.5817	2.7990	3.0515	2.5975	1.7628	2.9921	2.6601	3.8372	4.0490
N2	1.0333		2.9411	1.3386	2.2778	3.7254	3.7195	3.0265	1.0048	2.0496	3.6820	4.7954	4.6752
N3	1.9134	2.9411		3.7297	3.7247	1.2849	2.3157	2.5868	3.6074	4.7749	1.0127	2.0886	3.2058
C4	2.0696	1.3386	3.7297		1.2242	4.1396	3.6735	2.7386	2.0293	1.1025	4.6306	5.2281	4.4827
O5	2.5817	2.2778	3.7247	1.2242		3.7353	2.9171	1.8981	3.1561	2.0237	4.7210	4.7638	3.5581
C6	2.7990	3.7254	1.2849	4.1396	3.7353		1.3448	2.0664	4.5616	5.2406	1.9007	1.0924	2.0379
N7	3.0515	3.7195	2.3157	3.6735	2.9171	1.3448		1.0218	4.6899	4.7456	3.1599	2.0470	1.0020
H8	2.5975	3.0265	2.5868	2.7386	1.8981	2.0664	1.0218		4.0295	3.7791	3.5686	2.9777	1.7449
H9	1.7628	1.0048	3.6074	2.0293	3.1561	4.5616	4.6899	4.0295		2.2798	4.1716	5.5954	5.6595
H10	2.9921	2.0496	4.7749	1.1025	2.0237	5.2406	4.7456	3.7791	2.2798		5.6319	6.3299	5.5100
H11	2.6601	3.6820	1.0127	4.6306	4.7210	1.9007	3.1599	3.5686	4.1716	5.6319		2.2400	3.9383
H12	3.8372	4.7954	2.0886	5.2281	4.7638	1.0924	2.0470	2.9777	5.5954	6.3299	2.2400		2.2888
H13	4.0490	4.6752	3.2058	4.4827	3.5581	2.0379	1.0020	1.7449	5.6595	5.5100	3.9383	2.2888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.971	H1	N2	H9	119.737
H1	N3	C6	120.857	H1	N3	H11	128.063
N2	H1	N3	172.560	N2	C4	O5	125.382
N2	C4	H10	113.847	N3	C6	N7	123.411
N3	C6	H12	122.733	C4	N2	H9	119.292
C4	O5	H8	121.073	O5	C4	H10	120.771
O5	H8	N7	174.701	C6	N3	H11	111.080
C6	N7	H8	121.045	C6	N7	H13	119.831
N7	C6	H12	113.857	H8	N7	H13	119.124

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

using model chemistry: B3LYPultrafine/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	0.311
2	N	-0.572
3	N	-0.853
4	C	0.752
5	O	-0.671
6	C	0.865
7	N	-0.649
8	H	0.307
9	H	0.120
10	H	0.053
11	H	0.136
12	H	0.065
13	H	0.135

	x	y	z	Total
	1.617	-1.016	0.000	1.910
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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