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	hartrees
Energy at 0K	-186.681121
Energy at 298.15K
HF Energy	-186.681121
Nuclear repulsion energy	92.676902

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'	3218	3085	8.44	83.25	0.60	0.75
2	A'	3095	2966	20.69	88.82	0.16	0.27
3	A'	2346	2249	35.21	175.94	0.29	0.45
4	A'	1735	1663	35.30	51.35	0.24	0.39
5	A'	1513	1450	13.23	24.07	0.47	0.64
6	A'	1239	1188	10.07	3.75	0.75	0.86
7	A'	981	940	6.34	1.08	0.04	0.08
8	A'	639	613	4.59	2.83	0.29	0.45
9	A'	253	243	5.91	9.32	0.54	0.70
10	A"	1093	1048	20.36	0.36	0.75	0.86
11	A"	785	753	2.04	5.73	0.75	0.86
12	A"	383	367	8.71	0.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.085	-1.548
N2	-0.608	-0.482
C3	0.000	0.707
N4	0.430	1.782
H5	-0.446	-2.497
H6	1.178	-1.564

	C1	N2	C3	N4	H5	H6
C1		1.2716	2.2566	3.3475	1.0879	1.0930
N2	1.2716		1.3354	2.4904	2.0218	2.0885
C3	2.2566	1.3354		1.1576	3.2352	2.5588
N4	3.3475	2.4904	1.1576		4.3678	3.4287
H5	1.0879	2.0218	3.2352	4.3678		1.8730
H6	1.0930	2.0885	2.5588	3.4287	1.8730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.885	N2	C1	H5	117.730
N2	C1	H6	123.896	N2	C3	N4	174.736
H5	C1	H6	118.374

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

using model chemistry: PBE1PBE/6-311G*

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	-0.226
2	N	-0.244
3	C	0.277
4	N	-0.293
5	H	0.249
6	H	0.237

	x	y	z	Total
	0.475	-4.426	0.000	4.451
CHELPG
AIM
ESP

	x	y	z
x	3.632	0.354	0.000
y	0.354	8.089	0.000
z	0.000	0.000	2.340

<r²>	69.955
(<r²>)^1/2	8.364

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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