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	hartrees
Energy at 0K	-186.867818
Energy at 298.15K
HF Energy	-186.867818
Nuclear repulsion energy	91.880540

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'	3228	3097	10.23	92.14	0.58	0.73
2	A'	3108	2981	18.73	96.18	0.14	0.24
3	A'	2285	2192	24.76	156.46	0.32	0.48
4	A'	1703	1633	27.71	37.42	0.25	0.40
5	A'	1527	1465	9.72	33.42	0.41	0.58
6	A'	1235	1185	8.87	5.20	0.75	0.86
7	A'	959	920	5.49	1.44	0.03	0.06
8	A'	612	588	3.53	3.30	0.33	0.50
9	A'	244	234	5.57	8.98	0.53	0.69
10	A"	1083	1039	21.00	0.09	0.75	0.86
11	A"	776	745	0.94	8.09	0.75	0.86
12	A"	359	345	8.34	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.106	-1.565
N2	-0.599	-0.493
C3	0.000	0.709
N4	0.397	1.812
H5	-0.422	-2.516
H6	1.199	-1.579

	C1	N2	C3	N4	H5	H6
C1		1.2830	2.2766	3.3894	1.0878	1.0928
N2	1.2830		1.3435	2.5114	2.0305	2.1006
C3	2.2766	1.3435		1.1722	3.2526	2.5833
N4	3.3894	2.5114	1.1722		4.4048	3.4845
H5	1.0878	2.0305	3.2526	4.4048		1.8719
H6	1.0928	2.1006	2.5833	3.4845	1.8719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.151	N2	C1	H5	117.606
N2	C1	H6	124.103	N2	C3	N4	173.320
H5	C1	H6	118.291

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

using model chemistry: TPSSh/6-31G*

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	-0.116
2	N	-0.367
3	C	0.544
4	N	-0.461
5	H	0.204
6	H	0.196

	x	y	z	Total
	0.553	-4.321	0.000	4.356
CHELPG
AIM
ESP

	x	y	z
x	3.460	0.353	0.000
y	0.353	8.255	0.000
z	0.000	0.000	2.050

<r²>	70.870
(<r²>)^1/2	8.418

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

using model chemistry: TPSSh/6-31G*

States and conformations

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