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	hartrees
Energy at 0K	-186.802767
Energy at 298.15K
HF Energy	-186.802767
Nuclear repulsion energy	92.294067

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'	3232	3232	2.87	87.96	0.61	0.76
2	A'	3107	3107	9.02	95.09	0.12	0.22
3	A'	2397	2397	34.68	145.73	0.29	0.45
4	A'	1751	1751	39.50	44.64	0.24	0.39
5	A'	1485	1485	13.07	20.60	0.47	0.64
6	A'	1226	1226	10.29	3.61	0.75	0.86
7	A'	973	973	4.89	0.77	0.03	0.06
8	A'	644	644	3.63	1.97	0.25	0.39
9	A'	253	253	5.50	7.84	0.54	0.70
10	A"	1106	1106	18.42	0.11	0.75	0.86
11	A"	789	789	1.44	6.68	0.75	0.86
12	A"	385	385	7.92	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.083	-1.539
N2	-0.637	-0.486
C3	0.000	0.708
N4	0.459	1.774
H5	-0.431	-2.505
H6	1.182	-1.525

	C1	N2	C3	N4	H5	H6
C1		1.2755	2.2490	3.3347	1.0943	1.0991
N2	1.2755		1.3539	2.5122	2.0292	2.0946
C3	2.2490	1.3539		1.1605	3.2422	2.5266
N4	3.3347	2.5122	1.1605		4.3709	3.3774
H5	1.0943	2.0292	3.2422	4.3709		1.8879
H6	1.0991	2.0946	2.5266	3.3774	1.8879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	117.561	N2	C1	H5	117.593
N2	C1	H6	123.619	N2	C3	N4	175.214
H5	C1	H6	118.788

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

using model chemistry: M06-2X/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	0.094
2	N	-0.175
3	C	0.049
4	N	-0.122
5	H	0.079
6	H	0.075

	x	y	z	Total
	0.467	-4.212	0.000	4.238
CHELPG
AIM
ESP

	x	y	z
x	3.541	0.353	0.000
y	0.353	7.654	0.000
z	0.000	0.000	2.227

<r²>	69.855
(<r²>)^1/2	8.358

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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