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	hartrees
Energy at 0K	-186.818358
Energy at 298.15K
HF Energy	-186.818358
Nuclear repulsion energy	92.599834

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'	3223	3077	5.10	76.38	0.60	0.75
2	A'	3103	2963	13.26	82.31	0.13	0.22
3	A'	2346	2240	30.70	164.73	0.29	0.45
4	A'	1737	1659	34.38	47.42	0.25	0.40
5	A'	1508	1440	11.54	22.82	0.43	0.60
6	A'	1229	1173	10.35	3.80	0.75	0.86
7	A'	976	932	5.20	1.25	0.01	0.03
8	A'	643	614	6.18	2.70	0.23	0.37
9	A'	254	243	5.73	8.15	0.49	0.66
10	A"	1102	1052	17.31	0.12	0.75	0.86
11	A"	792	756	1.93	5.64	0.75	0.86
12	A"	393	375	9.56	0.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.087	-1.551
N2	-0.604	-0.484
C3	0.000	0.708
N4	0.424	1.787
H5	-0.443	-2.500
H6	1.179	-1.567

	C1	N2	C3	N4	H5	H6
C1		1.2715	2.2604	3.3548	1.0872	1.0915
N2	1.2715		1.3361	2.4928	2.0228	2.0864
C3	2.2604	1.3361		1.1595	3.2385	2.5626
N4	3.3548	2.4928	1.1595		4.3739	3.4383
H5	1.0872	2.0228	3.2385	4.3739		1.8705
H6	1.0915	2.0864	2.5626	3.4383	1.8705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.173	N2	C1	H5	117.885
N2	C1	H6	123.817	N2	C3	N4	174.574
H5	C1	H6	118.298

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

using model chemistry: mPW1PW91/6-31G(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	-0.206
2	N	-0.224
3	C	0.409
4	N	-0.345
5	H	0.184
6	H	0.181

	x	y	z	Total
	0.406	-4.370	0.000	4.389
CHELPG
AIM
ESP

	x	y	z
x	3.686	0.367	0.000
y	0.367	8.041	0.000
z	0.000	0.000	2.536

<r²>	69.842
(<r²>)^1/2	8.357

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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