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	hartrees
Energy at 0K	-132.640150
Energy at 298.15K	-132.642670
HF Energy	-132.640150
Nuclear repulsion energy	60.989432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3038	2.78
2	A'	3116	2986	8.03
3	A'	2043	1958	231.29
4	A'	1485	1423	2.16
5	A'	1246	1194	9.45
6	A'	917	879	338.19
7	A'	724	694	77.42
8	A'	492	472	26.49
9	A"	3290	3152	0.67
10	A"	1131	1084	6.16
11	A"	964	923	10.85
12	A"	349	334	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-1.170	0.000
N2	0.000	0.099	0.000
C3	-0.282	1.289	0.000
H4	0.183	-1.702	0.950
H5	0.183	-1.702	-0.950
H6	0.559	2.002	0.000

	C1	N2	C3	H4	H5	H6
C1		1.2757	2.4927	1.0901	1.0901	3.2008
N2	1.2757		1.2225	2.0446	2.0446	1.9828
C3	2.4927	1.2225		3.1724	3.1724	1.1025
H4	1.0901	2.0446	3.1724		1.8994	3.8421
H5	1.0901	2.0446	3.1724	1.8994		3.8421
H6	3.2008	1.9828	1.1025	3.8421	3.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	172.410	N2	C1	H4	119.396
N2	C1	H5	119.396	N2	C3	H6	116.940
H4	C1	H5	121.208

All results from a given calculation for H₂CNCH (methyleneaminomethylene)

using model chemistry: mPW1PW91/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	-0.074
2	N	-0.001
3	C	-0.155
4	H	0.070
5	H	0.070
6	H	0.090

	x	y	z	Total
	1.437	-0.980	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	2.603	-0.811	0.000
y	-0.811	8.869	0.000
z	0.000	0.000	2.739

<r²>	41.945
(<r²>)^1/2	6.476

All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for H₂CNCH (methyleneaminomethylene)