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	hartrees
Energy at 0K	-186.723428
Energy at 298.15K
HF Energy	-186.723428
Nuclear repulsion energy	92.799103

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'	3202	3202	3.40	81.55	0.58	0.74
2	A'	3081	3081	15.65	103.60	0.09	0.17
3	A'	2329	2329	39.13	233.34	0.23	0.37
4	A'	1723	1723	32.55	66.60	0.21	0.35
5	A'	1500	1500	15.45	21.96	0.39	0.56
6	A'	1226	1226	11.36	2.82	0.67	0.80
7	A'	974	974	6.02	2.13	0.07	0.13
8	A'	641	641	5.12	4.49	0.15	0.26
9	A'	254	254	6.10	8.62	0.44	0.62
10	A"	1105	1105	19.15	1.02	0.75	0.86
11	A"	785	785	1.72	1.81	0.75	0.86
12	A"	381	381	8.42	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.088	-1.549
N2	-0.602	-0.483
C3	0.000	0.708
N4	0.421	1.783
H5	-0.442	-2.496
H6	1.179	-1.561

	C1	N2	C3	N4	H5	H6
C1		1.2692	2.2579	3.3486	1.0857	1.0908
N2	1.2692		1.3340	2.4864	2.0194	2.0810
C3	2.2579	1.3340		1.1553	3.2341	2.5563
N4	3.3486	2.4864	1.1553		4.3657	3.4290
H5	1.0857	2.0194	3.2341	4.3657		1.8713
H6	1.0908	2.0810	2.5563	3.4290	1.8713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.286	N2	C1	H5	117.869
N2	C1	H6	123.550	N2	C3	N4	174.564
H5	C1	H6	118.582

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

using model chemistry: HSEh1PBE/daug-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	-0.452
2	N	-0.366
3	C	0.306
4	N	-0.899
5	H	0.644
6	H	0.768

	x	y	z	Total
	0.414	-4.529	0.000	4.548
CHELPG
AIM
ESP

	x	y	z
x	4.597	0.358	0.000
y	0.358	8.872	0.000
z	0.000	0.000	3.650

<r²>	70.038
(<r²>)^1/2	8.369

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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