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	hartrees
Energy at 0K	-132.681060
Energy at 298.15K	-132.683606
HF Energy	-132.681060
Nuclear repulsion energy	61.425271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3030	2.26
2	A'	3118	2987	2.13
3	A'	2024	1940	276.52
4	A'	1503	1440	3.73
5	A'	1248	1195	8.10
6	A'	904	867	374.04
7	A'	743	712	77.92
8	A'	497	476	36.28
9	A"	3269	3132	0.77
10	A"	1145	1097	7.17
11	A"	970	930	10.97
12	A"	357	342	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	-1.168	0.000
N2	0.000	0.099	0.000
C3	-0.223	1.290	0.000
H4	0.113	-1.698	0.941
H5	0.113	-1.698	-0.941
H6	0.626	1.975	0.000

	C1	N2	C3	H4	H5	H6
C1		1.2697	2.4764	1.0802	1.0802	3.1897
N2	1.2697		1.2113	2.0316	2.0316	1.9773
C3	2.4764	1.2113		3.1503	3.1503	1.0905
H4	1.0802	2.0316	3.1503		1.8812	3.8260
H5	1.0802	2.0316	3.1503	1.8812		3.8260
H6	3.1897	1.9773	1.0905	3.8260	3.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	173.053	N2	C1	H4	119.450
N2	C1	H5	119.450	N2	C3	H6	118.324
H4	C1	H5	121.101

All results from a given calculation for H₂CNCH (methyleneaminomethylene)

using model chemistry: mPW1PW91/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	-0.513
2	N	-0.013
3	C	-0.513
4	H	0.336
5	H	0.336
6	H	0.367

	x	y	z	Total
	1.361	-1.046	0.000	1.717
CHELPG
AIM
ESP

	x	y	z
x	4.115	-0.848	0.000
y	-0.848	10.050	0.000
z	0.000	0.000	3.828

<r²>	41.797
(<r²>)^1/2	6.465

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CNCH (methyleneaminomethylene)