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	hartrees
Energy at 0K	-319.034283
Energy at 298.15K	-319.025010
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3551	107.71
2	A	3759	3536	95.87
3	A	3609	3394	9.58
4	A	3481	3274	611.82
5	A	3315	3118	627.24
6	A	3164	2976	69.51
7	A	3092	2908	141.36
8	A	1792	1686	607.04
9	A	1760	1656	98.96
10	A	1687	1587	10.15
11	A	1673	1574	6.38
12	A	1445	1359	46.06
13	A	1444	1358	1.81
14	A	1395	1313	35.21
15	A	1366	1285	101.09
16	A	1170	1100	75.72
17	A	1136	1069	4.53
18	A	1119	1053	3.11
19	A	1065	1002	17.73
20	A	1050	987	1.15
21	A	858	807	72.87
22	A	793	746	27.90
23	A	746	702	171.08
24	A	630	593	9.87
25	A	580	545	7.97
26	A	466	438	94.83
27	A	436	410	158.63
28	A	214	201	70.41
29	A	172	162	3.40
30	A	157	148	3.86
31	A	144	136	8.81
32	A	113	106	63.61
33	A	44	42	21.85

Atom	x (Å)	y (Å)	z (Å)
H1	-0.509	1.212	-0.002
N2	-1.531	1.099	0.042
N3	1.425	1.188	-0.072
C4	-2.083	-0.129	0.000
O5	-1.449	-1.196	0.012
C6	2.080	0.076	0.059
N7	1.497	-1.139	-0.086
H8	0.478	-1.203	-0.093
H9	-2.125	1.906	-0.045
H10	-3.181	-0.125	-0.029
H11	2.058	1.975	0.043
H12	3.154	0.035	0.249
H13	2.005	-1.948	0.229

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0289	1.9351	2.0676	2.5851	2.8277	3.0920	2.6103	1.7592	2.9880	2.6783	3.8552	4.0442
N2	1.0289		2.9589	1.3466	2.2963	3.7525	3.7673	3.0578	1.0061	2.0558	3.6941	4.8080	4.6705
N3	1.9351	2.9589		3.7474	3.7353	1.2974	2.3291	2.5716	3.6215	4.7895	1.0162	2.1029	3.2035
C4	2.0676	1.3466	3.7474		1.2411	4.1682	3.7208	2.7788	2.0357	1.0985	4.6448	5.2450	4.4797
O5	2.5851	2.2963	3.7353	1.2411		3.7518	2.9485	1.9306	3.1751	2.0363	4.7283	4.7707	3.5413
C6	2.8277	3.7525	1.2974	4.1682	3.7518		1.3560	2.0550	4.5868	5.2653	1.8988	1.0913	2.0326
N7	3.0920	3.7673	2.3291	3.7208	2.9485	1.3560		1.0206	4.7323	4.7870	3.1671	2.0584	1.0053
H8	2.6103	3.0578	2.5716	2.7788	1.9306	2.0550	1.0206		4.0549	3.8151	3.5510	2.9675	1.7286
H9	1.7592	1.0061	3.6215	2.0357	3.1751	4.5868	4.7323	4.0549		2.2892	4.1845	5.6080	5.6549
H10	2.9880	2.0558	4.7895	1.0985	2.0363	5.2653	4.7870	3.8151	2.2892		5.6446	6.3427	5.5025
H11	2.6783	3.6941	1.0162	4.6448	4.7283	1.8988	3.1671	3.5510	4.1845	5.6446		2.2372	3.9274
H12	3.8552	4.8080	2.1029	5.2450	4.7707	1.0913	2.0584	2.9675	5.6080	6.3427	2.2372		2.2920
H13	4.0442	4.6705	3.2035	4.4797	3.5413	2.0326	1.0053	1.7286	5.6549	5.5025	3.9274	2.2920

Number	Element	Mulliken
1	H	0.469
2	N	-0.695
3	N	-0.756
4	C	0.493
5	O	-0.695
6	C	0.264
7	N	-0.683
8	H	0.441
9	H	0.321
10	H	0.123
11	H	0.274
12	H	0.136
13	H	0.309

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

using model chemistry: MP2_cp/6-31+G**

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
	1.034	1.965	0.809	2.363
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: MP2_cp/6-31+G**

States and conformations

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