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	hartrees
Energy at 0K	-186.713618
Energy at 298.15K
HF Energy	-186.713618
Nuclear repulsion energy	91.913807

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'	3114	3114	5.44	92.42	0.58	0.73
2	A'	2992	2992	19.20	113.46	0.12	0.22
3	A'	2206	2206	18.79	197.11	0.28	0.43
4	A'	1641	1641	19.59	53.46	0.23	0.38
5	A'	1453	1453	9.53	25.18	0.41	0.58
6	A'	1181	1181	10.08	3.48	0.75	0.86
7	A'	945	945	5.58	2.54	0.00	0.01
8	A'	608	608	4.02	4.48	0.22	0.37
9	A'	244	244	5.14	9.67	0.49	0.66
10	A"	1041	1041	19.74	0.42	0.75	0.86
11	A"	756	756	1.34	2.90	0.75	0.86
12	A"	355	355	6.81	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.103	-1.571
N2	-0.587	-0.490
C3	0.000	0.710
N4	0.390	1.816
H5	-0.440	-2.521
H6	1.202	-1.594

	C1	N2	C3	N4	H5	H6
C1		1.2829	2.2841	3.3991	1.0937	1.0990
N2	1.2829		1.3356	2.5033	2.0364	2.1016
C3	2.2841	1.3356		1.1719	3.2609	2.5985
N4	3.3991	2.5033	1.1719		4.4150	3.5045
H5	1.0937	2.0364	3.2609	4.4150		1.8857
H6	1.0990	2.1016	2.5985	3.5045	1.8857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	121.441	N2	C1	H5	117.709
N2	C1	H6	123.661	N2	C3	N4	173.371
H5	C1	H6	118.630

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

using model chemistry: PBEPBEultrafine/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	-0.017
2	N	-0.130
3	C	-0.083
4	N	-0.001
5	H	0.125
6	H	0.107

	x	y	z	Total
	0.413	-4.343	0.000	4.362
CHELPG
AIM
ESP

	x	y	z
x	4.290	0.372	0.000
y	0.372	9.246	0.000
z	0.000	0.000	3.196

<r²>	71.373
(<r²>)^1/2	8.448

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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