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	hartrees
Energy at 0K	-186.751362
Energy at 298.15K
HF Energy	-186.547113
Nuclear repulsion energy	92.336622

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'	3230	3083	5.20	86.28	0.58	0.73
2	A'	3103	2961	16.38	100.41	0.14	0.25
3	A'	2253	2150	25.04	180.25	0.26	0.42
4	A'	1690	1613	23.62	39.98	0.20	0.33
5	A'	1523	1454	15.22	32.26	0.38	0.55
6	A'	1245	1188	7.81	4.48	0.75	0.86
7	A'	949	905	6.68	1.22	0.10	0.19
8	A'	626	597	2.72	2.87	0.28	0.44
9	A'	252	241	6.04	10.03	0.56	0.72
10	A"	1110	1059	18.68	0.39	0.75	0.86
11	A"	778	742	1.07	5.41	0.75	0.86
12	A"	366	349	9.04	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.088	-1.551
N2	-0.616	-0.486
C3	0.000	0.708
N4	0.435	1.788
H5	-0.435	-2.500
H6	1.177	-1.557

	C1	N2	C3	N4	H5	H6
C1		1.2766	2.2605	3.3564	1.0831	1.0890
N2	1.2766		1.3436	2.5048	2.0219	2.0888
C3	2.2605	1.3436		1.1640	3.2370	2.5529
N4	3.3564	2.5048	1.1640		4.3746	3.4263
H5	1.0831	2.0219	3.2370	4.3746		1.8666
H6	1.0890	2.0888	2.5529	3.4263	1.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.233	N2	C1	H5	117.695
N2	C1	H6	123.820	N2	C3	N4	174.651
H5	C1	H6	118.484

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

using model chemistry: B2PLYP/TZVP

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	-0.062
2	N	-0.092
3	C	0.021
4	N	-0.132
5	H	0.147
6	H	0.118

	x	y	z	Total
	0.549	-4.405	0.000	4.439
CHELPG
AIM
ESP

	x	y	z
x	3.965	0.379	-0.000
y	0.379	8.396	-0.001
z	-0.000	-0.001	2.766

<r²>	70.603
(<r²>)^1/2	8.403

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

using model chemistry: B2PLYP/TZVP

States and conformations

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