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	hartrees
Energy at 0K	-186.857326
Energy at 298.15K
HF Energy	-186.857326
Nuclear repulsion energy	92.812688

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	3209	3.55	79.74	0.58	0.73
2	A'	3089	3089	15.22	98.68	0.09	0.16
3	A'	2351	2351	48.44	218.61	0.22	0.36
4	A'	1733	1733	37.85	60.80	0.20	0.33
5	A'	1507	1507	18.58	22.00	0.38	0.55
6	A'	1236	1236	10.84	2.72	0.66	0.80
7	A'	962	962	6.35	2.00	0.15	0.26
8	A'	647	647	4.71	3.85	0.14	0.24
9	A'	257	257	6.71	7.92	0.46	0.63
10	A"	1120	1120	19.11	0.95	0.75	0.86
11	A"	789	789	1.54	2.06	0.75	0.86
12	A"	385	385	8.94	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.085	-1.543
N2	-0.614	-0.484
C3	0.000	0.710
N4	0.436	1.775
H5	-0.437	-2.494
H6	1.174	-1.544

	C1	N2	C3	N4	H5	H6
C1		1.2683	2.2537	3.3364	1.0845	1.0894
N2	1.2683		1.3427	2.4919	2.0170	2.0789
C3	2.2537	1.3427		1.1516	3.2327	2.5412
N4	3.3364	2.4919	1.1516		4.3571	3.4004
H5	1.0845	2.0170	3.2327	4.3571		1.8697
H6	1.0894	2.0789	2.5412	3.4004	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.324	N2	C1	H5	117.816
N2	C1	H6	123.534	N2	C3	N4	175.041
H5	C1	H6	118.649

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

using model chemistry: wB97X-D/daug-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	-0.574
2	N	-0.580
3	C	0.486
4	N	-1.038
5	H	0.830
6	H	0.876

	x	y	z	Total
	0.429	-4.562	0.000	4.582
CHELPG
AIM
ESP

	x	y	z
x	4.616	0.357	0.000
y	0.357	8.642	0.000
z	0.000	0.000	3.671

<r²>	69.812
(<r²>)^1/2	8.355

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

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

States and conformations

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