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	hartrees
Energy at 0K	-186.808928
Energy at 298.15K
HF Energy	-186.808928
Nuclear repulsion energy	92.110022

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'	3128	3084	9.27	94.60	0.58	0.73
2	A'	3008	2966	23.93	110.80	0.13	0.23
3	A'	2217	2186	19.69	192.70	0.28	0.44
4	A'	1640	1617	21.11	51.20	0.24	0.39
5	A'	1471	1450	10.70	29.06	0.41	0.58
6	A'	1196	1179	10.42	3.13	0.75	0.85
7	A'	940	926	5.71	1.94	0.01	0.02
8	A'	615	606	4.36	4.30	0.23	0.38
9	A'	246	242	5.11	9.15	0.49	0.66
10	A"	1051	1037	18.14	0.32	0.75	0.86
11	A"	760	749	1.40	3.23	0.75	0.86
12	A"	356	351	7.13	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.101	-1.567
N2	-0.590	-0.489
C3	0.000	0.710
N4	0.394	1.809
H5	-0.436	-2.514
H6	1.196	-1.587

	C1	N2	C3	N4	H5	H6
C1		1.2807	2.2786	3.3885	1.0894	1.0947
N2	1.2807		1.3355	2.4996	2.0315	2.0965
C3	2.2786	1.3355		1.1681	3.2533	2.5895
N4	3.3885	2.4996	1.1681		4.4024	3.4895
H5	1.0894	2.0315	3.2533	4.4024		1.8771
H6	1.0947	2.0965	2.5895	3.4895	1.8771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	121.133	N2	C1	H5	117.767
N2	C1	H6	123.730	N2	C3	N4	173.530
H5	C1	H6	118.503

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

using model chemistry: B97D3/cc-pVTZ

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	-0.028
2	N	-0.079
3	C	-0.020
4	N	-0.092
5	H	0.125
6	H	0.093

	x	y	z	Total
	0.403	-4.330	0.000	4.349
CHELPG
AIM
ESP

	x	y	z
x	4.123	0.344	0.000
y	0.344	8.963	0.000
z	0.000	0.000	2.984

<r²>	70.924
(<r²>)^1/2	8.422

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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