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	hartrees
Energy at 0K	-186.929559
Energy at 298.15K
HF Energy	-186.929559
Nuclear repulsion energy	92.595724

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'	3180	3180	4.03	84.32	0.59	0.74
2	A'	3062	3062	17.05	97.45	0.11	0.20
3	A'	2300	2300	37.62	232.81	0.24	0.39
4	A'	1699	1699	28.97	67.34	0.20	0.34
5	A'	1505	1505	15.23	25.72	0.38	0.55
6	A'	1228	1228	11.22	3.09	0.67	0.80
7	A'	957	957	6.41	1.97	0.09	0.17
8	A'	635	635	5.36	4.69	0.17	0.29
9	A'	256	256	6.05	9.03	0.47	0.64
10	A"	1099	1099	19.00	1.23	0.75	0.86
11	A"	778	778	1.79	2.10	0.75	0.86
12	A"	375	375	8.54	0.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.094	-1.557
N2	-0.594	-0.486
C3	0.000	0.711
N4	0.407	1.794
H5	-0.437	-2.503
H6	1.183	-1.574

	C1	N2	C3	N4	H5	H6
C1		1.2721	2.2699	3.3649	1.0846	1.0897
N2	1.2721		1.3367	2.4899	2.0226	2.0833
C3	2.2699	1.3367		1.1563	3.2436	2.5732
N4	3.3649	2.4899	1.1563		4.3785	3.4557
H5	1.0846	2.0226	3.2436	4.3785		1.8674
H6	1.0897	2.0833	2.5732	3.4557	1.8674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.917	N2	C1	H5	118.017
N2	C1	H6	123.607	N2	C3	N4	174.233
H5	C1	H6	118.376

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.143
2	N	-0.650
3	C	1.092
4	N	-0.949
5	H	0.185
6	H	0.179

	x	y	z	Total
	0.443	-4.537	0.000	4.559
CHELPG
AIM
ESP

	x	y	z
x	4.544	0.357	0.000
y	0.357	9.013	0.000
z	0.000	0.000	3.590

<r²>	70.570
(<r²>)^1/2	8.401

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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