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	hartrees
Energy at 0K	-186.861503
Energy at 298.15K
HF Energy	-186.861503
Nuclear repulsion energy	92.816771

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'	3213	3069	3.64	79.55	0.58	0.74
2	A'	3092	2953	14.61	94.89	0.11	0.21
3	A'	2354	2249	46.48	195.62	0.26	0.42
4	A'	1738	1660	38.67	56.70	0.21	0.35
5	A'	1509	1441	17.23	22.88	0.40	0.58
6	A'	1238	1182	10.72	3.34	0.74	0.85
7	A'	965	922	6.35	1.48	0.12	0.21
8	A'	648	619	5.03	3.01	0.20	0.33
9	A'	257	245	6.53	8.80	0.52	0.69
10	A"	1119	1069	18.48	0.53	0.75	0.86
11	A"	789	753	1.75	3.86	0.75	0.86
12	A"	385	368	9.32	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.083	-1.543
N2	-0.613	-0.483
C3	0.000	0.710
N4	0.438	1.775
H5	-0.441	-2.494
H6	1.173	-1.548

	C1	N2	C3	N4	H5	H6
C1		1.2680	2.2543	3.3371	1.0851	1.0899
N2	1.2680		1.3416	2.4913	2.0175	2.0792
C3	2.2543	1.3416		1.1519	3.2334	2.5438
N4	3.3371	2.4913	1.1519		4.3581	3.4031
H5	1.0851	2.0175	3.2334	4.3581		1.8702
H6	1.0899	2.0792	2.5438	3.4031	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.475	N2	C1	H5	117.841
N2	C1	H6	123.555	N2	C3	N4	175.127
H5	C1	H6	118.604

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

using model chemistry: wB97X-D/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	0.024
2	N	-0.223
3	C	0.002
4	N	-0.037
5	H	0.124
6	H	0.110

	x	y	z	Total
	0.434	-4.558	0.000	4.579
CHELPG
AIM
ESP

	x	y	z
x	4.163	0.386	0.000
y	0.386	8.416	0.000
z	0.000	0.000	3.118

<r²>	69.795
(<r²>)^1/2	8.354

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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