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	hartrees
Energy at 0K	-186.720292
Energy at 298.15K
HF Energy	-186.499260
Nuclear repulsion energy	92.181508

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'	3233	3087	4.84	75.24	0.59	0.74
2	A'	3112	2972	12.56	81.39	0.13	0.23
3	A'	2258	2156	17.51	146.22	0.29	0.45
4	A'	1694	1618	26.44	34.00	0.24	0.38
5	A'	1511	1443	12.44	25.95	0.41	0.58
6	A'	1233	1177	9.40	3.86	0.75	0.86
7	A'	951	908	5.19	1.18	0.01	0.03
8	A'	630	601	5.25	2.45	0.22	0.36
9	A'	253	241	5.63	7.70	0.49	0.66
10	A"	1099	1049	16.37	0.07	0.75	0.86
11	A"	785	750	1.31	5.67	0.75	0.86
12	A"	382	365	9.45	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.089	-1.554
N2	-0.615	-0.487
C3	0.000	0.708
N4	0.432	1.793
H5	-0.433	-2.506
H6	1.179	-1.561

	C1	N2	C3	N4	H5	H6
C1		1.2783	2.2637	3.3645	1.0856	1.0902
N2	1.2783		1.3436	2.5085	2.0271	2.0909
C3	2.2637	1.3436		1.1678	3.2428	2.5572
N4	3.3645	2.5085	1.1678		4.3849	3.4364
H5	1.0856	2.0271	3.2428	4.3849		1.8687
H6	1.0902	2.0909	2.5572	3.4364	1.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.372	N2	C1	H5	117.848
N2	C1	H6	123.779	N2	C3	N4	174.467
H5	C1	H6	118.374

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.185
2	N	-0.180
3	C	0.302
4	N	-0.274
5	H	0.170
6	H	0.167

	x	y	z	Total
	0.420	-4.298	0.000	4.318
CHELPG
AIM
ESP

	x	y	z
x	3.680	0.354	0.000
y	0.354	7.902	-0.000
z	0.000	-0.000	2.515

<r²>	70.351
(<r²>)^1/2	8.388

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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