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	hartrees
Energy at 0K	-319.687298
Energy at 298.15K	-319.678330
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3595	74.33
2	A'	3565	3542	40.76
3	A'	3460	3437	7.01
4	A'	3143	3122	1017.79
5	A'	2973	2954	64.66
6	A'	2875	2857	157.12
7	A'	2858	2840	1111.33
8	A'	1709	1698	582.13
9	A'	1669	1658	79.40
10	A'	1604	1593	0.16
11	A'	1583	1573	0.02
12	A'	1381	1372	20.87
13	A'	1368	1359	16.97
14	A'	1323	1314	29.75
15	A'	1313	1304	90.64
16	A'	1127	1119	60.97
17	A'	1088	1081	1.31
18	A'	1072	1065	10.29
19	A'	634	630	8.13
20	A'	573	570	6.56
21	A'	239	238	98.42
22	A'	180	179	1.69
23	A'	160	159	0.27
24	A"	1029	1023	23.47
25	A"	1008	1001	0.01
26	A"	906	900	26.12
27	A"	811	806	7.75
28	A"	731	726	115.84
29	A"	516	512	78.04
30	A"	372	369	56.39
31	A"	164	163	3.69
32	A"	120	119	78.95
33	A"	59	59	7.25

Atom	x (Å)	y (Å)
H1	-0.026	-1.285
N2	-1.056	-1.503
N3	1.700	-0.694
C4	-1.975	-0.524
O5	-1.732	0.691
C6	1.962	0.576
N7	1.005	1.525
H8	0.000	1.271
H9	-1.370	-2.466
H10	-3.026	-0.890
H11	2.561	-1.242
H12	2.989	0.974
H13	1.269	2.500

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0527	1.8241	2.0924	2.6098	2.7227	2.9931	2.5553	1.7890	3.0255	2.5874	3.7676	3.9997
N2	1.0527		2.8719	1.3431	2.2953	3.6644	3.6628	2.9676	1.0130	2.0629	3.6262	4.7433	4.6287
N3	1.8241	2.8719		3.6791	3.7005	1.2969	2.3260	2.5981	3.5441	4.7298	1.0205	2.1087	3.2227
C4	2.0924	1.3431	3.6791		1.2386	4.0877	3.6165	2.6686	2.0346	1.1128	4.5927	5.1856	4.4347
O5	2.6098	2.2953	3.7005	1.2386		3.6953	2.8609	1.8263	3.1774	2.0433	4.7076	4.7294	3.5040
C6	2.7227	3.6644	1.2969	4.0877	3.6953		1.3482	2.0811	4.5113	5.1988	1.9141	1.1019	2.0445
N7	2.9931	3.6628	2.3260	3.6165	2.8609	1.3482		1.0364	4.6442	4.6991	3.1750	2.0596	1.0094
H8	2.5553	2.9676	2.5981	2.6686	1.8263	2.0811	1.0364		3.9797	3.7184	3.5876	3.0038	1.7667
H9	1.7890	1.0130	3.5441	2.0346	3.1774	4.5113	4.6442	3.9797		2.2859	4.1167	5.5529	5.6231
H10	3.0255	2.0629	4.7298	1.1128	2.0433	5.1988	4.6991	3.7184	2.2859		5.5978	6.2975	5.4718
H11	2.5874	3.6262	1.0205	4.5927	4.7076	1.9141	3.1750	3.5876	4.1167	5.5978		2.2574	3.9582
H12	3.7676	4.7433	2.1087	5.1856	4.7294	1.1019	2.0596	3.0038	5.5529	6.2975	2.2574		2.2988
H13	3.9997	4.6287	3.2227	4.4347	3.5040	2.0445	1.0094	1.7667	5.6231	5.4718	3.9582	2.2988

Number	Element	Mulliken
1	H	0.357
2	N	-0.221
3	N	-0.346
4	C	-0.137
5	O	-0.566
6	C	-0.152
7	N	-0.213
8	H	0.316
9	H	0.022
10	H	0.452
11	H	0.015
12	H	0.440
13	H	0.032

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

using model chemistry: PBEPBE_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
	1.666	-0.982	0.000	1.934
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: PBEPBE_cp/aug-cc-pVTZ

States and conformations

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