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	hartrees
Energy at 0K	-186.810569
Energy at 298.15K
HF Energy	-186.810569
Nuclear repulsion energy	92.417746

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'	3140	3140	11.95	305.28	0.41	0.59
2	A'	2421	2421	28.17	1833.44	0.61	0.76
3	A'	1761	1761	15.55	6886.97	0.36	0.53
4	A'	1607	1607	27.79	7190.92	0.30	0.46
5	A'	1090	1090	7.88	1585.72	0.30	0.46
6	A'	844	844	15.31	484.06	0.34	0.51
7	A'	623	623	1.91	784.27	0.27	0.42
8	A'	6003i	6003i	400.91	23.22	0.33	0.49
9	A'	48082i	48082i	1417.59	0.00	0.36	0.53
10	A"	885	885	2.71	2.46	0.75	0.86
11	A"	420	420	12.83	0.17	0.75	0.86
12	A"			14.20	0.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.091	-1.551
N2	-0.610	-0.486
C3	0.000	0.707
N4	0.425	1.789
H5	-0.436	-2.504
H6	1.185	-1.554

	C1	N2	C3	N4	H5	H6
C1		1.2747	2.2592	3.3564	1.0895	1.0943
N2	1.2747		1.3398	2.4994	2.0258	2.0892
C3	2.2592	1.3398		1.1627	3.2405	2.5531
N4	3.3564	2.4994	1.1627		4.3788	3.4290
H5	1.0895	2.0258	3.2405	4.3788		1.8788
H6	1.0943	2.0892	2.5531	3.4290	1.8788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.548	N2	C1	H5	117.720
N2	C1	H6	123.570	N2	C3	N4	174.343
H5	C1	H6	118.710

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

using model chemistry: B1B95/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	0.695
2	N	0.665
3	C	0.473
4	N	-0.449
5	H	-0.706
6	H	-0.678

	x	y	z	Total
	0.437	-4.497	0.000	4.518
CHELPG
AIM
ESP

	x	y	z
x	4.620	0.366	0.000
y	0.366	8.892	0.000
z	0.000	0.000	3.653

<r²>	70.363
(<r²>)^1/2	8.388

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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