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	hartrees
Energy at 0K	-186.638442
Energy at 298.15K
HF Energy	-186.638442
Nuclear repulsion energy	92.319612

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'	3246	3085	6.97	83.02	0.58	0.74
2	A'	3126	2971	14.45	87.41	0.14	0.24
3	A'	2352	2235	31.76	158.69	0.31	0.48
4	A'	1747	1660	35.29	42.79	0.26	0.41
5	A'	1524	1448	10.44	26.00	0.44	0.61
6	A'	1239	1178	8.73	5.08	0.75	0.86
7	A'	983	934	5.64	1.09	0.03	0.07
8	A'	626	595	4.32	2.94	0.33	0.49
9	A'	247	235	5.99	8.90	0.53	0.69
10	A"	1098	1043	20.78	0.10	0.75	0.86
11	A"	783	744	1.42	8.32	0.75	0.86
12	A"	372	353	9.49	0.87	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.091	-1.552
N2	-0.609	-0.487
C3	0.000	0.707
N4	0.423	1.793
H5	-0.435	-2.505
H6	1.185	-1.566

	C1	N2	C3	N4	H5	H6
C1		1.2754	2.2614	3.3616	1.0887	1.0936
N2	1.2754		1.3402	2.5023	2.0263	2.0937
C3	2.2614	1.3402		1.1653	3.2419	2.5635
N4	3.3616	2.5023	1.1653		4.3831	3.4440
H5	1.0887	2.0263	3.2419	4.3831		1.8727
H6	1.0936	2.0937	2.5635	3.4440	1.8727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.655	N2	C1	H5	117.768
N2	C1	H6	124.028	N2	C3	N4	174.282
H5	C1	H6	118.203

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

using model chemistry: PBE1PBE/6-31G*

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	-0.134
2	N	-0.363
3	C	0.519
4	N	-0.442
5	H	0.214
6	H	0.206

	x	y	z	Total
	0.525	-4.354	0.000	4.386
CHELPG
AIM
ESP

	x	y	z
x	3.445	0.383	0.000
y	0.383	7.979	0.000
z	0.000	0.000	2.041

<r²>	70.211
(<r²>)^1/2	8.379

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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