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	hartrees
Energy at 0K	-186.650983
Energy at 298.15K
HF Energy	-186.650983
Nuclear repulsion energy	91.663007

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'	3123	3091	6.38	84.04	0.59	0.74
2	A'	3003	2972	15.82	91.28	0.13	0.23
3	A'	2216	2193	14.25	155.07	0.30	0.46
4	A'	1648	1631	20.90	41.03	0.25	0.40
5	A'	1456	1441	7.13	23.91	0.44	0.61
6	A'	1178	1166	9.60	3.93	0.75	0.86
7	A'	947	937	4.79	2.57	0.05	0.09
8	A'	609	603	4.86	3.36	0.24	0.38
9	A'	244	241	4.85	8.43	0.48	0.65
10	A"	1031	1021	18.05	0.12	0.75	0.86
11	A"	762	755	1.41	5.05	0.75	0.86
12	A"	368	364	7.48	0.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.103	-1.574
N2	-0.589	-0.490
C3	0.000	0.710
N4	0.392	1.821
H5	-0.441	-2.527
H6	1.204	-1.600

	C1	N2	C3	N4	H5	H6
C1		1.2863	2.2872	3.4073	1.0966	1.1014
N2	1.2863		1.3375	2.5106	2.0420	2.1091
C3	2.2872	1.3375		1.1773	3.2671	2.6057
N4	3.4073	2.5106	1.1773		4.4264	3.5161
H5	1.0966	2.0420	3.2671	4.4264		1.8876
H6	1.1014	2.1091	2.6057	3.5161	1.8876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	121.299	N2	C1	H5	117.724
N2	C1	H6	123.914	N2	C3	N4	173.305
H5	C1	H6	118.363

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.193
2	N	-0.182
3	C	0.403
4	N	-0.354
5	H	0.164
6	H	0.162

	x	y	z	Total
	0.386	-4.160	0.000	4.178
CHELPG
AIM
ESP

	x	y	z
x	3.763	0.369	0.000
y	0.369	8.591	0.000
z	0.000	0.000	2.564

<r²>	71.256
(<r²>)^1/2	8.441

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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