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	hartrees
Energy at 0K	-186.800402
Energy at 298.15K
HF Energy	-186.800402
Nuclear repulsion energy	92.551734

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'	3218	3218	5.29	76.62	0.59	0.74
2	A'	3097	3097	13.56	80.54	0.13	0.23
3	A'	2360	2360	37.87	156.96	0.29	0.45
4	A'	1745	1745	38.99	44.27	0.24	0.39
5	A'	1510	1510	13.60	22.84	0.43	0.60
6	A'	1235	1235	10.33	3.70	0.74	0.85
7	A'	967	967	5.41	0.98	0.04	0.07
8	A'	647	647	6.11	2.40	0.23	0.37
9	A'	257	257	6.35	7.87	0.50	0.67
10	A"	1113	1113	17.47	0.10	0.75	0.86
11	A"	793	793	1.97	6.28	0.75	0.86
12	A"	396	396	10.25	0.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.083	-1.546
N2	-0.617	-0.484
C3	0.000	0.710
N4	0.441	1.780
H5	-0.441	-2.500
H6	1.175	-1.553

	C1	N2	C3	N4	H5	H6
C1		1.2717	2.2575	3.3452	1.0878	1.0922
N2	1.2717		1.3439	2.4989	2.0232	2.0863
C3	2.2575	1.3439		1.1573	3.2397	2.5497
N4	3.3452	2.4989	1.1573		4.3694	3.4126
H5	1.0878	2.0232	3.2397	4.3694		1.8724
H6	1.0922	2.0863	2.5497	3.4126	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.305	N2	C1	H5	117.865
N2	C1	H6	123.736	N2	C3	N4	175.086
H5	C1	H6	118.398

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

using model chemistry: wB97X-D/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	-0.200
2	N	-0.219
3	C	0.382
4	N	-0.329
5	H	0.185
6	H	0.181

	x	y	z	Total
	0.416	-4.420	0.000	4.439
CHELPG
AIM
ESP

	x	y	z
x	3.708	0.372	0.000
y	0.372	7.895	0.000
z	0.000	0.000	2.532

<r²>	69.764
(<r²>)^1/2	8.353

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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