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	hartrees
Energy at 0K	-318.162349
Energy at 298.15K	-318.153075
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3946	3575	119.35
2	A'	3920	3552	107.30
3	A'	3777	3422	10.25
4	A'	3725	3375	382.65
5	A'	3625	3284	380.23
6	A'	3226	2923	57.32
7	A'	3151	2855	114.00
8	A'	1922	1742	760.98
9	A'	1853	1679	208.07
10	A'	1801	1631	28.37
11	A'	1781	1613	15.34
12	A'	1558	1411	57.03
13	A'	1549	1403	25.63
14	A'	1452	1316	70.68
15	A'	1419	1286	148.40
16	A'	1235	1119	116.76
17	A'	1188	1077	1.63
18	A'	1182	1071	6.61
19	A'	669	606	16.85
20	A'	617	559	10.41
21	A'	176	159	59.42
22	A'	144	130	0.05
23	A'	137	124	2.86
24	A"	1193	1081	0.00
25	A"	1191	1079	0.20
26	A"	854	774	60.67
27	A"	851	771	75.51
28	A"	731	662	66.43
29	A"	470	426	121.67
30	A"	308	279	82.65
31	A"	149	135	11.75
32	A"	79	71	130.05
33	A"	29	26	14.56

Atom	x (Å)	y (Å)
H1	-0.052	-1.355
N2	-1.011	-1.652
N3	1.848	-0.443
C4	-1.996	-0.758
O5	-1.854	0.431
C6	1.973	0.814
N7	0.941	1.668
H8	0.000	1.335
H9	-1.223	-2.619
H10	-2.992	-1.203
H11	2.740	-0.891
H12	2.940	1.302
H13	1.105	2.641

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0040	2.1071	2.0344	2.5374	2.9674	3.1819	2.6908	1.7226	2.9442	2.8297	4.0008	4.1609
N2	1.0040		3.1038	1.3310	2.2474	3.8712	3.8514	3.1536	0.9892	2.0315	3.8270	4.9325	4.7869
N3	2.1071	3.1038		3.8569	3.8034	1.2635	2.2973	2.5645	3.7632	4.8990	0.9978	2.0582	3.1729
C4	2.0344	1.3310	3.8569		1.1972	4.2692	3.8094	2.8921	2.0152	1.0906	4.7378	5.3481	4.6015
O5	2.5374	2.2474	3.8034	1.1972		3.8459	3.0564	2.0623	3.1142	1.9911	4.7798	4.8716	3.6934
C6	2.9674	3.8712	1.2635	4.2692	3.8459		1.3390	2.0407	4.6901	5.3589	1.8692	1.0824	2.0231
N7	3.1819	3.8514	2.2973	3.8094	3.0564	1.3390		0.9985	4.8016	4.8692	3.1272	2.0313	0.9876
H8	2.6908	3.1536	2.5645	2.8921	2.0623	2.0407	0.9985		4.1383	3.9231	3.5299	2.9397	1.7113
H9	1.7226	0.9892	3.7632	2.0152	3.1142	4.6901	4.8016	4.1383		2.2658	4.3228	5.7177	5.7522
H10	2.9442	2.0315	4.8990	1.0906	1.9911	5.3589	4.8692	3.9231	2.2658		5.7400	6.4384	5.6182
H11	2.8297	3.8270	0.9978	4.7378	4.7798	1.8692	3.1272	3.5299	4.3228	5.7400		2.2014	3.8921
H12	4.0008	4.9325	2.0582	5.3481	4.8716	1.0824	2.0313	2.9397	5.7177	6.4384	2.2014		2.2716
H13	4.1609	4.7869	3.1729	4.6015	3.6934	2.0231	0.9876	1.7113	5.7522	5.6182	3.8921	2.2716

Number	Element	Mulliken
1	H	0.209
2	N	-0.582
3	N	-0.948
4	C	1.089
5	O	-0.810
6	C	1.190
7	N	-0.643
8	H	0.195
9	H	0.064
10	H	0.031
11	H	0.086
12	H	0.042
13	H	0.076

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

using model chemistry: HF_cp/6-311+G(3df,2pd)

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
	1.535	-1.002	0.000	1.833
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: HF_cp/6-311+G(3df,2pd)

States and conformations

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