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	hartrees
Energy at 0K	-132.523372
Energy at 298.15K	-132.525889
HF Energy	-132.523372
Nuclear repulsion energy	60.988667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3045	2.54
2	A'	3114	2994	2.98
3	A'	2026	1949	261.17
4	A'	1488	1431	3.45
5	A'	1245	1197	8.43
6	A'	903	868	355.08
7	A'	741	712	79.92
8	A'	486	467	34.58
9	A"	3285	3159	0.71
10	A"	1130	1086	7.73
11	A"	957	920	11.01
12	A"	344	331	4.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-1.172	0.000
N2	0.000	0.099	0.000
C3	-0.275	1.290	0.000
H4	0.174	-1.703	0.949
H5	0.174	-1.703	-0.949
H6	0.562	2.005	0.000

	C1	N2	C3	H4	H5	H6
C1		1.2766	2.4934	1.0888	1.0888	3.2064
N2	1.2766		1.2220	2.0441	2.0441	1.9868
C3	2.4934	1.2220		3.1716	3.1716	1.1011
H4	1.0888	2.0441	3.1716		1.8977	3.8469
H5	1.0888	2.0441	3.1716	1.8977		3.8469
H6	3.2064	1.9868	1.1011	3.8469	3.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	172.539	N2	C1	H4	119.368
N2	C1	H5	119.368	N2	C3	H6	117.479
H4	C1	H5	121.264

All results from a given calculation for H₂CNCH (methyleneaminomethylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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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Number	Element	Mulliken
1	C	0.594
2	N	0.077
3	C	-0.008
4	H	-0.237
5	H	-0.237
6	H	-0.188

	x	y	z	Total
	1.416	-1.052	0.000	1.764
CHELPG
AIM
ESP

	x	y	z
x	4.174	-1.050	0.000
y	-1.050	10.081	0.000
z	0.000	0.000	3.796

<r²>	42.276
(<r²>)^1/2	6.502

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CNCH (methyleneaminomethylene)