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	hartrees
Energy at 0K	-132.724129
Energy at 298.15K	-132.726659
HF Energy	-132.724129
Nuclear repulsion energy	61.278268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3033	1.32
2	A'	3088	2985	6.19
3	A'	2000	1933	246.68
4	A'	1502	1452	3.56
5	A'	1231	1190	8.09
6	A'	912	881	367.47
7	A'	730	705	76.57
8	A'	491	475	29.02
9	A"	3241	3133	1.99
10	A"	1147	1108	6.26
11	A"	966	934	10.99
12	A"	352	340	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-1.171	0.000
N2	0.000	0.100	0.000
C3	-0.233	1.291	0.000
H4	0.126	-1.703	0.940
H5	0.126	-1.703	-0.940
H6	0.606	1.988	0.000

	C1	N2	C3	H4	H5	H6
C1		1.2743	2.4834	1.0802	1.0802	3.2013
N2	1.2743		1.2137	2.0368	2.0368	1.9831
C3	2.4834	1.2137		3.1583	3.1583	1.0907
H4	1.0802	2.0368	3.1583		1.8794	3.8387
H5	1.0802	2.0368	3.1583	1.8794		3.8387
H6	3.2013	1.9831	1.0907	3.8387	3.8387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	172.981	N2	C1	H4	119.548
N2	C1	H5	119.548	N2	C3	H6	118.663
H4	C1	H5	120.904

All results from a given calculation for H₂CNCH (methyleneaminomethylene)

using model chemistry: B3LYPultrafine/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	-0.202
2	N	0.066
3	C	-0.225
4	H	0.114
5	H	0.114
6	H	0.133

	x	y	z	Total
	1.343	-0.970	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	3.266	-0.704	0.000
y	-0.704	9.427	0.000
z	0.000	0.000	3.220

<r²>	41.944
(<r²>)^1/2	6.476

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for H₂CNCH (methyleneaminomethylene)