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	hartrees
Energy at 0K	-186.809167
Energy at 298.15K
HF Energy	-186.555143
Nuclear repulsion energy	92.461041

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'	3215	3083	3.23	81.49	0.57	0.72
2	A'	3099	2972	16.17	104.05	0.10	0.18
3	A'	2247	2155	26.65	217.90	0.23	0.37
4	A'	1686	1617	23.56	51.97	0.19	0.32
5	A'	1509	1447	16.68	27.07	0.35	0.52
6	A'	1233	1182	10.53	2.73	0.66	0.79
7	A'	952	914	6.29	2.06	0.08	0.15
8	A'	630	604	4.32	4.18	0.14	0.25
9	A'	254	243	6.09	8.30	0.45	0.62
10	A"	1105	1060	18.55	0.92	0.75	0.86
11	A"	782	750	1.18	1.73	0.75	0.86
12	A"	373	358	8.45	0.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.091	-1.552
N2	-0.609	-0.487
C3	0.000	0.708
N4	0.424	1.790
H5	-0.432	-2.499
H6	1.178	-1.555

	C1	N2	C3	N4	H5	H6
C1		1.2749	2.2614	3.3582	1.0816	1.0868
N2	1.2749		1.3403	2.4996	2.0202	2.0821
C3	2.2614	1.3403		1.1623	3.2353	2.5511
N4	3.3582	2.4996	1.1623		4.3731	3.4289
H5	1.0816	2.0202	3.2353	4.3731		1.8657
H6	1.0868	2.0821	2.5511	3.4289	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.681	N2	C1	H5	117.799
N2	C1	H6	123.478	N2	C3	N4	174.389
H5	C1	H6	118.723

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.597
2	N	-0.017
3	C	0.043
4	N	-0.355
5	H	0.453
6	H	0.472

	x	y	z	Total
	0.446	-4.488	0.000	4.510
CHELPG
AIM
ESP

	x	y	z
x	4.628	0.345	0.000
y	0.345	8.787	-0.000
z	0.000	-0.000	3.677

<r²>	70.506
(<r²>)^1/2	8.397

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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