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	hartrees
Energy at 0K	-318.168205
Energy at 298.15K	-318.158602
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3944	3590	115.53
2	A'	3917	3566	104.54
3	A'	3772	3434	10.22
4	A'	3720	3387	389.54
5	A'	3619	3294	389.44
6	A'	3228	2939	57.42
7	A'	3154	2872	113.43
8	A'	1917	1745	773.25
9	A'	1851	1685	196.78
10	A'	1801	1639	26.01
11	A'	1780	1621	15.94
12	A'	1557	1417	57.19
13	A'	1546	1408	26.01
14	A'	1452	1322	72.22
15	A'	1420	1292	148.83
16	A'	1237	1126	117.03
17	A'	1189	1083	1.81
18	A'	1182	1076	7.08
19	A'	668	608	16.63
20	A'	616	561	10.10
21	A'	176	160	58.85
22	A'	142	130	0.06
23	A'	136	124	3.90
24	A"	1193	1087	0.01
25	A"	1191	1084	0.29
26	A"	856	780	130.86
27	A"	854	778	6.35
28	A"	736	670	66.91
29	A"	475	432	120.17
30	A"	312	284	82.98
31	A"	153	139	9.45
32	A"	87	79	138.57
33	A"	40	36	4.12

Atom	x (Å)	y (Å)
H1	-0.051	-1.356
N2	-1.010	-1.652
N3	1.843	-0.446
C4	-1.995	-0.756
O5	-1.850	0.434
C6	1.972	0.811
N7	0.942	1.668
H8	0.000	1.337
H9	-1.224	-2.617
H10	-2.991	-1.199
H11	2.733	-0.896
H12	2.939	1.296
H13	1.109	2.641

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0039	2.1007	2.0344	2.5382	2.9642	3.1826	2.6938	1.7228	2.9444	2.8217	3.9967	4.1617
N2	1.0039		3.0972	1.3312	2.2490	3.8674	3.8511	3.1552	0.9890	2.0320	3.8188	4.9283	4.7873
N3	2.1007	3.0972		3.8499	3.7963	1.2641	2.2981	2.5647	3.7577	4.8920	0.9976	2.0586	3.1733
C4	2.0344	1.3312	3.8499		1.1990	4.2645	3.8075	2.8913	2.0147	1.0904	4.7299	5.3435	4.6010
O5	2.5382	2.2490	3.7963	1.1990		3.8400	3.0521	2.0584	3.1153	1.9924	4.7724	4.8661	3.6909
C6	2.9642	3.8674	1.2641	4.2645	3.8400		1.3395	2.0406	4.6870	5.3541	1.8696	1.0824	2.0229
N7	3.1826	3.8511	2.2981	3.8075	3.0521	1.3395		0.9982	4.8016	4.8667	3.1278	2.0317	0.9872
H8	2.6938	3.1552	2.5647	2.8913	2.0584	2.0406	0.9982		4.1399	3.9214	3.5298	2.9396	1.7114
H9	1.7228	0.9890	3.7577	2.0147	3.1153	4.6870	4.8016	4.1399		2.2658	4.3155	5.7140	5.7526
H10	2.9444	2.0320	4.8920	1.0904	1.9924	5.3541	4.8667	3.9214	2.2658		5.7321	6.4336	5.6171
H11	2.8217	3.8188	0.9976	4.7299	4.7724	1.8696	3.1278	3.5298	4.3155	5.7321		2.2019	3.8923
H12	3.9967	4.9283	2.0586	5.3435	4.8661	1.0824	2.0317	2.9396	5.7140	6.4336	2.2019		2.2715
H13	4.1617	4.7873	3.1733	4.6010	3.6909	2.0229	0.9872	1.7114	5.7526	5.6171	3.8923	2.2715

Number	Element	Mulliken
1	H	0.439
2	N	-0.357
3	N	-0.557
4	C	-0.193
5	O	-0.708
6	C	-0.201
7	N	-0.340
8	H	0.385
9	H	0.090
10	H	0.669
11	H	0.083
12	H	0.621
13	H	0.069

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

using model chemistry: HF_cp/aug-cc-pVTZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.532	-1.003	0.000	1.831
CHELPG
AIM
ESP

<r²>	229.649
(<r²>)^1/2	15.154

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

using model chemistry: HF_cp/aug-cc-pVTZ

States and conformations

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