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	hartrees
Energy at 0K	-186.856991
Energy at 298.15K
HF Energy	-186.856991
Nuclear repulsion energy	92.816491

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'	3209	3070	3.54	80.02	0.58	0.73
2	A'	3089	2955	15.24	98.65	0.09	0.16
3	A'	2351	2249	49.06	218.89	0.22	0.36
4	A'	1733	1658	37.94	61.02	0.20	0.33
5	A'	1507	1442	18.53	21.96	0.38	0.55
6	A'	1236	1183	10.88	2.72	0.67	0.80
7	A'	963	921	6.36	2.03	0.15	0.25
8	A'	647	619	4.76	3.83	0.13	0.24
9	A'	257	245	6.72	8.02	0.46	0.63
10	A"	1119	1070	19.11	0.97	0.75	0.86
11	A"	788	754	1.57	2.09	0.75	0.86
12	A"	384	367	8.99	0.24	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.084	-1.543
N2	-0.614	-0.484
C3	0.000	0.709
N4	0.437	1.775
H5	-0.437	-2.493
H6	1.174	-1.544

	C1	N2	C3	N4	H5	H6
C1		1.2683	2.2536	3.3363	1.0845	1.0894
N2	1.2683		1.3424	2.4917	2.0172	2.0788
C3	2.2536	1.3424		1.1516	3.2326	2.5411
N4	3.3363	2.4917	1.1516		4.3570	3.4002
H5	1.0845	2.0172	3.2326	4.3570		1.8697
H6	1.0894	2.0788	2.5411	3.4002	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.335	N2	C1	H5	117.829
N2	C1	H6	123.524	N2	C3	N4	175.052
H5	C1	H6	118.647

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.373
2	N	-0.103
3	C	0.172
4	N	-0.442
5	H	0.346
6	H	0.401

	x	y	z	Total
	0.426	-4.565	0.000	4.585
CHELPG
AIM
ESP

	x	y	z
x	4.605	0.363	0.000
y	0.363	8.646	0.000
z	0.000	0.000	3.660

<r²>	69.810
(<r²>)^1/2	8.355

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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