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	hartrees
Energy at 0K	-186.795501
Energy at 298.15K
HF Energy	-186.795501
Nuclear repulsion energy	92.068947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3096	4.77
2	A'	3079	2972	13.72
3	A'	2321	2239	27.50
4	A'	1714	1654	29.75
5	A'	1478	1426	9.98
6	A'	1210	1168	10.39
7	A'	971	937	5.23
8	A'	625	603	3.96
9	A'	251	242	5.07
10	A"	1079	1041	17.58
11	A"	776	749	1.19
12	A"	372	359	7.28

Atom	x (Å)	y (Å)
C1	0.096	-1.557
N2	-0.608	-0.489
C3	0.000	0.708
N4	0.417	1.799
H5	-0.435	-2.516
H6	1.197	-1.569

	C1	N2	C3	N4	H5	H6
C1		1.2790	2.2668	3.3712	1.0962	1.1013
N2	1.2790		1.3423	2.5069	2.0344	2.1033
C3	2.2668	1.3423		1.1680	3.2531	2.5723
N4	3.3712	2.5069	1.1680		4.3983	3.4571
H5	1.0962	2.0344	3.2531	4.3983		1.8870
H6	1.1013	2.1033	2.5723	3.4571	1.8870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.693	N2	C1	H5	117.647
N2	C1	H6	124.005	N2	C3	N4	173.982
H5	C1	H6	118.348

All results from a given calculation for H₂CNCN (cyanamide, methylene)

using model chemistry: B3PW91/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	0.083
2	N	-0.170
3	C	0.084
4	N	-0.155
5	H	0.082
6	H	0.076

	x	y	z	Total
	0.451	-4.255	0.000	4.279
CHELPG
AIM
ESP

	x	y	z
x	3.535	0.312	0.000
y	0.312	8.091	0.000
z	0.000	0.000	2.256

<r²>	70.487
(<r²>)^1/2	8.396

All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for H₂CNCN (cyanamide, methylene)