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	hartrees
Energy at 0K	-186.705401
Energy at 298.15K
HF Energy	-186.705401
Nuclear repulsion energy	91.929705

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'	3109	3084	4.42	91.85	0.59	0.74
2	A'	2989	2964	19.01	109.50	0.11	0.20
3	A'	2206	2188	21.90	225.14	0.25	0.40
4	A'	1639	1626	18.88	63.90	0.21	0.35
5	A'	1453	1441	10.25	23.17	0.41	0.59
6	A'	1181	1171	10.45	2.84	0.70	0.82
7	A'	946	938	5.84	2.95	0.00	0.00
8	A'	609	604	4.01	5.43	0.19	0.31
9	A'	245	243	5.38	9.48	0.46	0.63
10	A"	1039	1030	20.82	0.96	0.75	0.86
11	A"	754	748	1.39	1.70	0.75	0.86
12	A"	353	350	6.81	0.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.105	-1.571
N2	-0.586	-0.490
C3	0.000	0.710
N4	0.386	1.816
H5	-0.436	-2.521
H6	1.204	-1.592

	C1	N2	C3	N4	H5	H6
C1		1.2830	2.2835	3.3988	1.0935	1.0990
N2	1.2830		1.3353	2.5025	2.0368	2.1014
C3	2.2835	1.3353		1.1715	3.2606	2.5973
N4	3.3988	2.5025	1.1715		4.4146	3.5042
H5	1.0935	2.0368	3.2606	4.4146		1.8853
H6	1.0990	2.1014	2.5973	3.5042	1.8853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	121.403	N2	C1	H5	117.753
N2	C1	H6	123.643	N2	C3	N4	173.232
H5	C1	H6	118.605

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.216
2	N	-0.693
3	C	1.134
4	N	-0.963
5	H	0.155
6	H	0.151

	x	y	z	Total
	0.425	-4.391	0.000	4.412
CHELPG
AIM
ESP

	x	y	z
x	4.693	0.382	0.000
y	0.382	9.548	0.000
z	0.000	0.000	3.679

<r²>	71.437
(<r²>)^1/2	8.452

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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