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	hartrees
Energy at 0K	-186.666647
Energy at 298.15K
HF Energy	-186.666647
Nuclear repulsion energy	91.379890

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'	3132	3113	4.50	94.24	0.59	0.74
2	A'	2999	2981	18.39	121.03	0.10	0.18
3	A'	2200	2186	20.29	229.71	0.25	0.40
4	A'	1636	1626	17.25	63.06	0.22	0.36
5	A'	1441	1433	9.52	22.55	0.40	0.58
6	A'	1170	1162	10.13	2.48	0.71	0.83
7	A'	943	937	5.25	3.26	0.00	0.00
8	A'	602	598	3.23	5.71	0.18	0.30
9	A'	243	241	5.24	9.48	0.46	0.63
10	A"	1038	1032	21.38	0.77	0.75	0.86
11	A"	748	744	1.06	1.62	0.75	0.86
12	A"	345	343	6.20	0.24	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.111	-1.577
N2	-0.593	-0.494
C3	0.000	0.710
N4	0.386	1.827
H5	-0.431	-2.535
H6	1.217	-1.588

	C1	N2	C3	N4	H5	H6
C1		1.2909	2.2889	3.4144	1.1006	1.1061
N2	1.2909		1.3423	2.5193	2.0466	2.1147
C3	2.2889	1.3423		1.1819	3.2728	2.6001
N4	3.4144	2.5193	1.1819		4.4372	3.5144
H5	1.1006	2.0466	3.2728	4.4372		1.9003
H6	1.1061	2.1147	2.6001	3.5144	1.9003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.733	N2	C1	H5	117.468
N2	C1	H6	123.643	N2	C3	N4	172.848
H5	C1	H6	118.889

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

using model chemistry: PBEPBEultrafine/aug-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	0.817
2	N	-0.128
3	C	0.055
4	N	-0.274
5	H	-0.272
6	H	-0.198

	x	y	z	Total
	0.447	-4.371	0.000	4.393
CHELPG
AIM
ESP

	x	y	z
x	4.782	0.378	0.000
y	0.378	9.694	0.000
z	0.000	0.000	3.730

<r²>	72.030
(<r²>)^1/2	8.487

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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