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	hartrees
Energy at 0K	-316.864729
Energy at 298.15K	-316.856269
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3497	85.54
2	A'	3621	3456	53.83
3	A'	3407	3252	2.49
4	A'	3300	3150	843.66
5	A'	3081	2941	65.85
6	A'	3019	2882	18.00
7	A'	2990	2854	1111.93
8	A'	1835	1751	33.85
9	A'	1801	1719	206.80
10	A'	1709	1631	172.33
11	A'	1662	1586	5.69
12	A'	1475	1408	32.45
13	A'	1426	1361	56.64
14	A'	1412	1348	14.23
15	A'	1361	1299	72.81
16	A'	1184	1130	97.20
17	A'	1138	1087	14.29
18	A'	1132	1080	3.61
19	A'	684	653	8.50
20	A'	614	586	5.91
21	A'	283	270	85.71
22	A'	220	210	0.19
23	A'	181	173	1.25
24	A"	1152	1099	168.85
25	A"	1099	1049	2.50
26	A"	1047	999	96.24
27	A"	964	920	142.71
28	A"	795	759	103.82
29	A"	576	549	117.52
30	A"	419	400	78.68
31	A"	247	235	0.74
32	A"	168	160	91.67
33	A"	78	74	9.10

Atom	x (Å)	y (Å)
H1	-0.026	-1.293
N2	-1.050	-1.517
N3	1.692	-0.708
C4	-1.970	-0.524
O5	-1.729	0.719
C6	1.963	0.573
N7	0.998	1.532
H8	0.000	1.273
H9	-1.358	-2.481
H10	-3.009	-0.886
H11	2.543	-1.286
H12	2.983	0.971
H13	1.257	2.508

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0477	1.8154	2.0900	2.6361	2.7280	3.0054	2.5665	1.7847	3.0109	2.5694	3.7665	4.0122
N2	1.0477		2.8589	1.3530	2.3366	3.6670	3.6727	2.9807	1.0126	2.0585	3.6004	4.7389	4.6389
N3	1.8154	2.8589		3.6665	3.7070	1.3097	2.3455	2.6055	3.5283	4.7050	1.0284	2.1183	3.2457
C4	2.0900	1.3530	3.6665		1.2664	4.0831	3.6104	2.6665	2.0502	1.1010	4.5765	5.1740	4.4278
O5	2.6361	2.3366	3.7070	1.2664		3.6952	2.8455	1.8157	3.2217	2.0533	4.7191	4.7193	3.4807
C6	2.7280	3.6670	1.3097	4.0831	3.6952		1.3608	2.0842	4.5124	5.1824	1.9473	1.0951	2.0600
N7	3.0054	3.6727	2.3455	3.6104	2.8455	1.3608		1.0308	4.6538	4.6804	3.2139	2.0635	1.0098
H8	2.5665	2.9807	2.6055	2.6665	1.8157	2.0842	1.0308		3.9924	3.7039	3.6076	2.9987	1.7620
H9	1.7847	1.0126	3.5283	2.0502	3.2217	4.5124	4.6538	3.9924		2.2959	4.0803	5.5470	5.6331
H10	3.0109	2.0585	4.7050	1.1010	2.0533	5.1824	4.6804	3.7039	2.2959		5.5669	6.2741	5.4517
H11	2.5694	3.6004	1.0284	4.5765	4.7191	1.9473	3.2139	3.6076	4.0803	5.5669		2.2994	4.0061
H12	3.7665	4.7389	2.1183	5.1740	4.7193	1.0951	2.0635	2.9987	5.5470	6.2741	2.2994		2.3119
H13	4.0122	4.6389	3.2457	4.4278	3.4807	2.0600	1.0098	1.7620	5.6331	5.4517	4.0061	2.3119

Number	Element	Mulliken
1	H	0.452
2	N	-0.956
3	N	-0.771
4	C	0.606
5	O	-0.650
6	C	0.464
7	N	-0.937
8	H	0.423
9	H	0.340
10	H	0.197
11	H	0.279
12	H	0.214
13	H	0.339

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

using model chemistry: MP2_cp/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.979	-1.413	0.000	2.432
CHELPG
AIM
ESP

<r²>	215.226
(<r²>)^1/2	14.671

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

using model chemistry: MP2_cp/3-21G

States and conformations

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