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	hartrees
Energy at 0K	-186.695369
Energy at 298.15K
HF Energy	-186.498441
Nuclear repulsion energy	91.699738

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'	3234	3098	5.41	90.00	0.59	0.74
2	A'	3103	2973	13.48	98.98	0.13	0.23
3	A'	2247	2153	15.48	144.43	0.29	0.45
4	A'	1685	1615	23.79	35.51	0.24	0.39
5	A'	1489	1427	11.30	25.51	0.44	0.61
6	A'	1222	1171	9.48	3.69	0.75	0.86
7	A'	950	911	4.89	0.94	0.02	0.04
8	A'	620	594	3.07	2.34	0.24	0.39
9	A'	249	239	4.96	8.20	0.53	0.69
10	A"	1084	1038	16.59	0.10	0.75	0.86
11	A"	776	744	0.75	6.19	0.75	0.86
12	A"	367	351	7.11	0.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.091	-1.554
N2	-0.629	-0.490
C3	0.000	0.708
N4	0.442	1.797
H5	-0.429	-2.517
H6	1.191	-1.550

	C1	N2	C3	N4	H5	H6
C1		1.2851	2.2635	3.3690	1.0945	1.0998
N2	1.2851		1.3530	2.5254	2.0369	2.1064
C3	2.2635	1.3530		1.1754	3.2531	2.5522
N4	3.3690	2.5254	1.1754		4.4008	3.4290
H5	1.0945	2.0369	3.2531	4.4008		1.8868
H6	1.0998	2.1064	2.5522	3.4290	1.8868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	118.162	N2	C1	H5	117.517
N2	C1	H6	123.882	N2	C3	N4	174.375
H5	C1	H6	118.601

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

using model chemistry: B2PLYP=FULLultrafine/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	0.106
2	N	-0.153
3	C	0.036
4	N	-0.118
5	H	0.068
6	H	0.062

	x	y	z	Total
	0.440	-4.154	0.000	4.177
CHELPG
AIM
ESP

	x	y	z
x	3.557	0.317	0.000
y	0.317	7.835	-0.001
z	0.000	-0.001	2.244

<r²>	70.809
(<r²>)^1/2	8.415

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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