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	hartrees
Energy at 0K	-132.558437
Energy at 298.15K	-132.560894
HF Energy	-132.558437
Nuclear repulsion energy	60.851877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3041	2.24
2	A'	3027	2993	3.75
3	A'	1975	1953	223.50
4	A'	1437	1420	4.64
5	A'	1199	1186	5.67
6	A'	882	872	319.25
7	A'	651	643	81.18
8	A'	477	471	27.68
9	A"	3177	3142	0.57
10	A"	1094	1081	5.90
11	A"	924	914	10.95
12	A"	354	350	4.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.162	-1.173	0.000
N2	0.000	0.102	0.000
C3	-0.316	1.281	0.000
H4	0.225	-1.703	0.948
H5	0.225	-1.703	-0.948
H6	0.472	2.047	0.000

	C1	N2	C3	H4	H5	H6
C1		1.2843	2.4993	1.0885	1.0885	3.2348
N2	1.2843		1.2207	2.0511	2.0511	2.0022
C3	2.4993	1.2207		3.1773	3.1773	1.0990
H4	1.0885	2.0511	3.1773		1.8966	3.8765
H5	1.0885	2.0511	3.1773	1.8966		3.8765
H6	3.2348	2.0022	1.0990	3.8765	3.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	172.256	N2	C1	H4	119.403
N2	C1	H5	119.403	N2	C3	H6	119.250
H4	C1	H5	121.192

All results from a given calculation for H₂CNCH (methyleneaminomethylene)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.540
2	N	-0.040
3	C	-0.451
4	H	0.344
5	H	0.344
6	H	0.343

	x	y	z	Total
	1.313	-0.824	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	4.461	-1.245	0.000
y	-1.245	10.157	0.000
z	0.000	0.000	3.986

<r²>	42.514
(<r²>)^1/2	6.520

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CNCH (methyleneaminomethylene)