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	hartrees
Energy at 0K	-186.681121
Energy at 298.15K
HF Energy	-186.681121
Nuclear repulsion energy	92.285141

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'	3222	3222	3.63	83.63	0.60	0.75
2	A'	3091	3091	15.34	106.27	0.09	0.16
3	A'	2329	2329	37.57	236.59	0.22	0.37
4	A'	1722	1722	30.38	67.71	0.21	0.34
5	A'	1491	1491	14.47	21.08	0.40	0.57
6	A'	1218	1218	10.79	2.78	0.68	0.81
7	A'	974	974	5.47	2.22	0.05	0.10
8	A'	637	637	4.29	4.64	0.15	0.26
9	A'	253	253	6.02	8.57	0.45	0.62
10	A"	1107	1107	19.78	0.86	0.75	0.86
11	A"	780	780	1.40	1.89	0.75	0.86
12	A"	374	374	7.91	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.092	-1.554
N2	-0.609	-0.486
C3	0.000	0.707
N4	0.423	1.793
H5	-0.438	-2.509
H6	1.189	-1.560

	C1	N2	C3	N4	H5	H6
C1		1.2769	2.2628	3.3627	1.0920	1.0970
N2	1.2769		1.3397	2.5015	2.0300	2.0936
C3	2.2628	1.3397		1.1650	3.2458	2.5596
N4	3.3627	2.5015	1.1650		4.3868	3.4385
H5	1.0920	2.0300	3.2458	4.3868		1.8831
H6	1.0970	2.0936	2.5596	3.4385	1.8831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.701	N2	C1	H5	117.735
N2	C1	H6	123.576	N2	C3	N4	174.268
H5	C1	H6	118.688

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	0.554
2	N	0.574
3	C	0.639
4	N	-0.539
5	H	-0.636
6	H	-0.593

	x	y	z	Total
	0.437	-4.534	0.000	4.555
CHELPG
AIM
ESP

	x	y	z
x	4.656	0.364	0.000
y	0.364	8.992	0.000
z	0.000	0.000	3.687

<r²>	70.584
(<r²>)^1/2	8.401

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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