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	hartrees
Energy at 0K	-186.783692
Energy at 298.15K
HF Energy	-186.552483
Nuclear repulsion energy	92.367228

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	3087	4.64	82.69	0.58	0.74
2	A'	3096	2970	16.23	98.59	0.12	0.21
3	A'	2245	2154	21.35	175.01	0.27	0.42
4	A'	1685	1616	23.17	41.20	0.22	0.36
5	A'	1508	1447	16.04	27.46	0.40	0.57
6	A'	1234	1184	9.97	3.14	0.74	0.85
7	A'	947	909	6.01	1.18	0.06	0.11
8	A'	629	603	4.25	3.02	0.21	0.34
9	A'	252	242	5.70	8.29	0.50	0.67
10	A"	1103	1059	18.23	0.29	0.75	0.86
11	A"	780	749	1.23	3.56	0.75	0.86
12	A"	371	356	8.33	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.091	-1.551
N2	-0.614	-0.487
C3	0.000	0.708
N4	0.429	1.789
H5	-0.430	-2.501
H6	1.178	-1.552

	C1	N2	C3	N4	H5	H6
C1		1.2761	2.2605	3.3573	1.0826	1.0876
N2	1.2761		1.3432	2.5038	2.0219	2.0847
C3	2.2605	1.3432		1.1636	3.2368	2.5484
N4	3.3573	2.5038	1.1636		4.3748	3.4241
H5	1.0826	2.0219	3.2368	4.3748		1.8667
H6	1.0876	2.0847	2.5484	3.4241	1.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.293	N2	C1	H5	117.776
N2	C1	H6	123.561	N2	C3	N4	174.452
H5	C1	H6	118.663

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.069
2	N	-0.095
3	C	-0.018
4	N	-0.085
5	H	0.150
6	H	0.118

	x	y	z	Total
	0.441	-4.398	0.000	4.420
CHELPG
AIM
ESP

	x	y	z
x	4.033	0.324	0.000
y	0.324	8.277	-0.001
z	0.000	-0.001	2.934

<r²>	70.407
(<r²>)^1/2	8.391

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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