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	hartrees
Energy at 0K	-186.567727
Energy at 298.15K
HF Energy	-186.567727
Nuclear repulsion energy	91.438186

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'	3272	3128	8.02	95.25	0.55	0.71
2	A'	3132	2994	14.08	101.15	0.15	0.26
3	A'	2289	2188	37.00	170.39	0.31	0.48
4	A'	1730	1653	30.22	35.08	0.26	0.41
5	A'	1547	1479	9.53	28.69	0.46	0.63
6	A'	1234	1179	5.11	5.65	0.75	0.86
7	A'	951	909	4.94	2.39	0.07	0.13
8	A'	573	548	3.17	4.74	0.48	0.65
9	A'	242	232	7.83	9.60	0.54	0.70
10	A"	1118	1069	31.82	0.11	0.75	0.86
11	A"	779	745	0.59	9.86	0.75	0.86
12	A"	342	327	7.29	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.121	-1.601
N2	-0.543	-0.502
C3	0.000	0.723
N4	0.329	1.853
H5	-0.441	-2.529
H6	1.210	-1.659

	C1	N2	C3	N4	H5	H6
C1		1.2837	2.3268	3.4603	1.0845	1.0914
N2	1.2837		1.3396	2.5114	2.0294	2.1004
C3	2.3268	1.3396		1.1774	3.2813	2.6713
N4	3.4603	2.5114	1.1774		4.4491	3.6205
H5	1.0845	2.0294	3.2813	4.4491		1.8665
H6	1.0914	2.1004	2.6713	3.6205	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	124.979	N2	C1	H5	117.708
N2	C1	H6	124.146	N2	C3	N4	172.346
H5	C1	H6	118.146

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	-0.112
2	N	-0.330
3	C	0.271
4	N	-0.239
5	H	0.212
6	H	0.197

	x	y	z	Total
	0.893	-4.426	0.000	4.515
CHELPG
AIM
ESP

	x	y	z
x	3.228	0.187	0.000
y	0.187	8.491	0.000
z	0.000	0.000	1.849

<r²>	72.650
(<r²>)^1/2	8.523

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)