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	hartrees
Energy at 0K	-186.712861
Energy at 298.15K
HF Energy	-186.510750
Nuclear repulsion energy	91.689124

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'	3233	3233	3.54	83.04	0.60	0.75
2	A'	3100	3100	15.64	107.36	0.09	0.16
3	A'	2227	2227	22.68	218.41	0.22	0.36
4	A'	1674	1674	21.02	51.87	0.19	0.31
5	A'	1496	1496	15.61	26.77	0.35	0.52
6	A'	1222	1222	9.51	2.75	0.67	0.80
7	A'	943	943	5.57	2.11	0.06	0.12
8	A'	622	622	3.29	4.34	0.14	0.24
9	A'	250	250	5.93	8.13	0.45	0.62
10	A"	1103	1103	19.31	0.75	0.75	0.86
11	A"	772	772	0.83	1.82	0.75	0.86
12	A"	361	361	7.73	0.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.097	-1.560
N2	-0.620	-0.493
C3	0.000	0.709
N4	0.426	1.804
H5	-0.423	-2.518
H6	1.193	-1.553

	C1	N2	C3	N4	H5	H6
C1		1.2858	2.2705	3.3796	1.0907	1.0960
N2	1.2858		1.3516	2.5234	2.0352	2.1004
C3	2.2705	1.3516		1.1753	3.2545	2.5570
N4	3.3796	2.5234	1.1753		4.4048	3.4431
H5	1.0907	2.0352	3.2545	4.4048		1.8830
H6	1.0960	2.1004	2.5570	3.4431	1.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	118.810	N2	C1	H5	117.590
N2	C1	H6	123.533	N2	C3	N4	173.980
H5	C1	H6	118.877

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

using model chemistry: B2PLYP/daug-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	0.802
2	N	0.656
3	C	0.306
4	N	-0.386
5	H	-0.699
6	H	-0.679

	x	y	z	Total
	0.481	-4.484	0.000	4.509
CHELPG
AIM
ESP

	x	y	z
x	4.720	0.341	0.000
y	0.341	8.937	-0.000
z	0.000	-0.000	3.741

<r²>	71.390
(<r²>)^1/2	8.449

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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