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	hartrees
Energy at 0K	-319.956087
Energy at 298.15K	-319.946910
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3580	99.04
2	A'	3673	3536	65.45
3	A'	3553	3421	7.47
4	A'	3359	3234	745.40
5	A'	3130	3014	770.84
6	A'	3067	2953	129.63
7	A'	2986	2874	194.53
8	A'	1773	1707	667.61
9	A'	1730	1665	126.40
10	A'	1666	1603	3.61
11	A'	1643	1582	2.94
12	A'	1432	1378	40.80
13	A'	1423	1370	17.46
14	A'	1368	1317	40.33
15	A'	1348	1298	107.05
16	A'	1155	1112	78.02
17	A'	1116	1075	1.47
18	A'	1104	1063	3.29
19	A'	641	617	10.02
20	A'	585	563	8.48
21	A'	219	211	82.75
22	A'	170	164	0.93
23	A'	158	152	0.92
24	A"	1061	1022	15.56
25	A"	1046	1007	0.01
26	A"	898	865	67.47
27	A"	796	767	0.04
28	A"	742	715	158.86
29	A"	506	487	103.68
30	A"	353	340	76.48
31	A"	156	150	9.38
32	A"	100	96	112.19
33	A"	58	56	5.34

Atom	x (Å)	y (Å)
H1	-0.031	-1.305
N2	-1.039	-1.553
N3	1.740	-0.624
C4	-1.985	-0.598
O5	-1.770	0.617
C6	1.968	0.649
N7	0.987	1.576
H8	0.000	1.299
H9	-1.316	-2.523
H10	-3.019	-0.987
H11	2.610	-1.149
H12	2.980	1.072
H13	1.221	2.555

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0385	1.8967	2.0776	2.5922	2.7950	3.0558	2.6035	1.7708	3.0054	2.6453	3.8358	4.0574
N2	1.0385		2.9299	1.3436	2.2902	3.7272	3.7284	3.0351	1.0088	2.0594	3.6714	4.8004	4.6885
N3	1.8967	2.9299		3.7243	3.7226	1.2931	2.3253	2.5927	3.5975	4.7727	1.0166	2.1012	3.2208
C4	2.0776	1.3436	3.7243		1.2346	4.1449	3.6829	2.7455	2.0377	1.1053	4.6275	5.2381	4.4964
O5	2.5922	2.2902	3.7226	1.2346		3.7383	2.9195	1.8966	3.1733	2.0335	4.7227	4.7716	3.5634
C6	2.7950	3.7272	1.2931	4.1449	3.7383		1.3499	2.0726	4.5657	5.2489	1.9090	1.0967	2.0474
N7	3.0558	3.7284	2.3253	3.6829	2.9195	1.3499		1.0258	4.7023	4.7567	3.1718	2.0552	1.0058
H8	2.6035	3.0351	2.5927	2.7455	1.8966	2.0726	1.0258		4.0420	3.7870	3.5781	2.9884	1.7516
H9	1.7708	1.0088	3.5975	2.0377	3.1733	4.5657	4.7023	4.0420		2.2939	4.1592	5.6017	5.6763
H10	3.0054	2.0594	4.7727	1.1053	2.0335	5.2489	4.7567	3.7870	2.2939		5.6316	6.3428	5.5248
H11	2.6453	3.6714	1.0166	4.6275	4.7227	1.9090	3.1718	3.5781	4.1592	5.6316		2.2518	3.9559
H12	3.8358	4.8004	2.1012	5.2381	4.7716	1.0967	2.0552	2.9884	5.6017	6.3428	2.2518		2.3007
H13	4.0574	4.6885	3.2208	4.4964	3.5634	2.0474	1.0058	1.7516	5.6763	5.5248	3.9559	2.3007

Number	Element	Mulliken
1	H	0.408
2	N	-0.534
3	N	-0.684
4	C	0.308
5	O	-0.569
6	C	0.163
7	N	-0.577
8	H	0.396
9	H	0.299
10	H	0.102
11	H	0.272
12	H	0.113
13	H	0.304

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

using model chemistry: B3LYPultrafine_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
	1.825	-1.103	0.000	2.132
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_cp/6-31+G**

States and conformations

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