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	hartrees
Energy at 0K	-186.933716
Energy at 298.15K
HF Energy	-186.933716
Nuclear repulsion energy	92.582800

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'	3182	3079	4.16	85.50	0.58	0.73
2	A'	3064	2965	17.34	106.84	0.10	0.18
3	A'	2299	2224	37.43	237.73	0.23	0.38
4	A'	1698	1642	29.04	65.34	0.21	0.35
5	A'	1503	1454	15.18	26.76	0.37	0.54
6	A'	1226	1186	11.39	2.91	0.65	0.79
7	A'	955	924	6.34	2.03	0.09	0.17
8	A'	634	614	5.36	4.93	0.16	0.27
9	A'	255	247	6.03	8.87	0.45	0.62
10	A"	1099	1063	18.63	1.11	0.75	0.86
11	A"	779	753	1.67	1.80	0.75	0.86
12	A"	374	362	8.47	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.093	-1.557
N2	-0.595	-0.486
C3	0.000	0.711
N4	0.409	1.793
H5	-0.438	-2.502
H6	1.182	-1.573

	C1	N2	C3	N4	H5	H6
C1		1.2722	2.2702	3.3649	1.0844	1.0896
N2	1.2722		1.3373	2.4907	2.0220	2.0830
C3	2.2702	1.3373		1.1565	3.2435	2.5726
N4	3.3649	2.4907	1.1565		4.3783	3.4544
H5	1.0844	2.0220	3.2435	4.3783		1.8679
H6	1.0896	2.0830	2.5726	3.4544	1.8679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.888	N2	C1	H5	117.967
N2	C1	H6	123.584	N2	C3	N4	174.296
H5	C1	H6	118.449

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

using model chemistry: B3LYP/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	-0.497
2	N	-0.029
3	C	0.055
4	N	-0.356
5	H	0.407
6	H	0.420

	x	y	z	Total
	0.434	-4.526	0.000	4.546
CHELPG
AIM
ESP

	x	y	z
x	4.642	0.344	0.000
y	0.344	9.048	0.000
z	0.000	0.000	3.688

<r²>	70.573
(<r²>)^1/2	8.401

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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