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	hartrees
Energy at 0K	-319.542757
Energy at 298.15K	-319.552017
Counterpoise corrected energy	-319.536716
CP Energy at 298.15K	-319.545950
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	229.000341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3555	64.08
2	A	3564	3505	36.05
3	A	3442	3385	1.56
4	A	3186	3133	977.46
5	A	2991	2942	58.84
6	A	2919	2870	739.61
7	A	2884	2837	534.08
8	A	1761	1732	487.59
9	A	1716	1687	87.83
10	A	1641	1614	3.14
11	A	1621	1595	2.11
12	A	1406	1383	22.02
13	A	1392	1370	11.67
14	A	1348	1326	25.43
15	A	1333	1311	68.00
16	A	1141	1122	58.51
17	A	1105	1087	1.92
18	A	1087	1069	7.80
19	A	1033	1016	30.07
20	A	1004	988	0.38
21	A	905	890	59.72
22	A	817	804	26.11
23	A	728	716	149.49
24	A	643	632	9.16
25	A	579	570	5.87
26	A	500	491	103.59
27	A	345	340	72.16
28	A	257	252	88.51
29	A	197	193	1.13
30	A	168	166	0.51
31	A	147	144	10.63
32	A	103	101	106.16
33	A	61	60	1.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.407	1.219	0.018
N2	1.458	1.114	0.015
N3	-1.416	1.184	-0.001
C4	2.042	-0.100	-0.007
O5	1.454	-1.195	-0.028
C6	-2.048	0.047	-0.023
N7	-1.420	-1.149	0.064
H8	-0.381	-1.198	0.037
H9	2.046	1.944	0.036
H10	3.158	-0.058	-0.006
H11	-2.081	1.963	-0.047
H12	-3.150	-0.033	-0.091
H13	-1.948	-2.000	-0.091

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0562	1.8228	2.1007	2.6319	2.7206	2.9903	2.5418	1.7923	3.0332	2.5973	3.7719	3.9898
N2	1.0562		2.8742	1.3475	2.3098	3.6650	3.6608	2.9541	1.0175	2.0653	3.6394	4.7493	4.6163
N3	1.8228	2.8742		3.6882	3.7280	1.3015	2.3336	2.5975	3.5438	4.7394	1.0253	2.1206	3.2298
C4	2.1007	1.3475	3.6882		1.2432	4.0928	3.6175	2.6602	2.0448	1.1172	4.6101	5.1927	4.4202
O5	2.6319	2.3098	3.7280	1.2432		3.7162	2.8757	1.8361	3.1955	2.0490	4.7404	4.7487	3.4968
C6	2.7206	3.6650	1.3015	4.0928	3.7162		1.3535	2.0818	4.5125	5.2075	1.9164	1.1065	2.0507
N7	2.9903	3.6608	2.3336	3.6175	2.8757	1.3535		1.0404	4.6448	4.7066	3.1829	2.0642	1.0142
H8	2.5418	2.9541	2.5975	2.6602	1.8361	2.0818	1.0404		3.9700	3.7184	3.5901	3.0067	1.7655
H9	1.7923	1.0175	3.5438	2.0448	3.1955	4.5125	4.6448	3.9700		2.2909	4.1271	5.5603	5.6147
H10	3.0332	2.0653	4.7394	1.1172	2.0490	5.2075	4.7066	3.7184	2.2909		5.6153	6.3085	5.4640
H11	2.5973	3.6394	1.0253	4.6101	4.7404	1.9164	3.1829	3.5901	4.1271	5.6153		2.2647	3.9655
H12	3.7719	4.7493	2.1206	5.1927	4.7487	1.1065	2.0642	3.0067	5.5603	6.3085	2.2647		2.3049
H13	3.9898	4.6163	3.2298	4.4202	3.4968	2.0507	1.0142	1.7655	5.6147	5.4640	3.9655	2.3049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	121.373	H1	N2	H9	119.603
H1	N3	C6	120.179	H1	N3	H11	129.397
N2	H1	N3	173.187	N2	C4	O5	126.101
N2	C4	H10	113.521	N3	C6	N7	123.024
N3	C6	H12	123.242	C4	N2	H9	119.022
C4	O5	H8	118.235	O5	C4	H10	120.378
O5	H8	N7	177.135	C6	N3	H11	110.343
C6	N7	H8	120.270	C6	N7	H13	119.332
N7	C6	H12	113.721	H8	N7	H13	118.463

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.398
2	N	-0.701
3	N	-0.626
4	C	0.305
5	O	-0.452
6	C	0.221
7	N	-0.710
8	H	0.386
9	H	0.321
10	H	0.109
11	H	0.291
12	H	0.129
13	H	0.329

	x	y	z	Total
	-1.407	1.482	-0.323	2.069
CHELPG
AIM
ESP

	x	y	z
x	9.157	0.532	0.137
y	0.532	9.310	0.005
z	0.137	0.005	2.973

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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