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	hartrees
Energy at 0K	-186.940844
Energy at 298.15K
HF Energy	-186.940844
Nuclear repulsion energy	92.383701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3185	3185	5.88	87.51	0.58	0.73
2	A'	3066	3066	18.25	104.73	0.12	0.21
3	A'	2272	2272	28.50	202.38	0.27	0.43
4	A'	1686	1686	25.73	55.69	0.22	0.36
5	A'	1507	1507	13.53	29.87	0.38	0.55
6	A'	1224	1224	10.70	3.52	0.74	0.85
7	A'	954	954	5.74	1.88	0.02	0.04
8	A'	627	627	4.06	3.83	0.21	0.35
9	A'	250	250	5.54	9.39	0.50	0.67
10	A"	1092	1092	18.65	0.53	0.75	0.86
11	A"	778	778	1.21	3.22	0.75	0.86
12	A"	369	369	7.53	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.099	-1.560
N2	-0.594	-0.488
C3	0.000	0.710
N4	0.401	1.800
H5	-0.434	-2.506
H6	1.190	-1.575

	C1	N2	C3	N4	H5	H6
C1		1.2761	2.2714	3.3731	1.0858	1.0907
N2	1.2761		1.3371	2.4953	2.0237	2.0888
C3	2.2714	1.3371		1.1618	3.2443	2.5760
N4	3.3731	2.4953	1.1618		4.3857	3.4660
H5	1.0858	2.0237	3.2443	4.3857		1.8713
H6	1.0907	2.0888	2.5760	3.4660	1.8713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.717	N2	C1	H5	117.695
N2	C1	H6	123.719	N2	C3	N4	173.820
H5	C1	H6	118.586

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

using model chemistry: TPSSh/Def2TZVPP

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	0.049
2	N	-0.176
3	C	-0.029
4	N	-0.029
5	H	0.100
6	H	0.084

	x	y	z	Total
	0.444	-4.464	0.000	4.486
CHELPG
AIM
ESP

	x	y	z
x	4.176	0.358	0.000
y	0.358	8.878	0.000
z	0.000	0.000	3.132

<r²>	70.580
(<r²>)^1/2	8.401

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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