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	hartrees
Energy at 0K	-186.808120
Energy at 298.15K
HF Energy	-186.808120
Nuclear repulsion energy	92.351183

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'	3240	3083	6.59	83.85	0.59	0.74
2	A'	3116	2965	13.76	89.51	0.13	0.23
3	A'	2352	2238	32.10	160.25	0.31	0.48
4	A'	1743	1659	34.35	44.04	0.26	0.41
5	A'	1519	1446	10.81	26.02	0.44	0.61
6	A'	1236	1176	8.92	4.91	0.75	0.86
7	A'	981	933	5.63	1.07	0.04	0.07
8	A'	626	596	4.39	2.98	0.33	0.50
9	A'	248	236	6.03	8.94	0.53	0.69
10	A"	1103	1049	20.30	0.08	0.75	0.86
11	A"	784	746	1.40	8.18	0.75	0.86
12	A"	372	354	9.58	0.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.093	-1.553
N2	-0.607	-0.487
C3	0.000	0.708
N4	0.420	1.793
H5	-0.434	-2.504
H6	1.185	-1.567

	C1	N2	C3	N4	H5	H6
C1		1.2751	2.2625	3.3625	1.0871	1.0919
N2	1.2751		1.3400	2.5012	2.0246	2.0918
C3	2.2625	1.3400		1.1644	3.2409	2.5644
N4	3.3625	2.5012	1.1644		4.3817	3.4462
H5	1.0871	2.0246	3.2409	4.3817		1.8700
H6	1.0919	2.0918	2.5644	3.4462	1.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.789	N2	C1	H5	117.764
N2	C1	H6	124.005	N2	C3	N4	174.222
H5	C1	H6	118.231

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

using model chemistry: mPW1PW91/6-31G**

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	-0.034
2	N	-0.385
3	C	0.536
4	N	-0.455
5	H	0.172
6	H	0.166

	x	y	z	Total
	0.536	-4.368	0.000	4.401
CHELPG
AIM
ESP

	x	y	z
x	3.454	0.374	0.000
y	0.374	8.016	0.000
z	0.000	0.000	2.066

<r²>	70.176
(<r²>)^1/2	8.377

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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