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	hartrees
Energy at 0K	-186.855460
Energy at 298.15K
HF Energy	-186.855460
Nuclear repulsion energy	92.938045

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	3215	4.70	82.92	0.59	0.74
2	A'	3094	3094	16.00	100.30	0.11	0.21
3	A'	2342	2342	37.85	198.48	0.27	0.42
4	A'	1733	1733	34.94	58.10	0.22	0.36
5	A'	1506	1506	13.90	22.68	0.41	0.58
6	A'	1231	1231	11.25	3.42	0.74	0.85
7	A'	975	975	5.90	1.55	0.05	0.09
8	A'	639	639	5.18	3.30	0.20	0.33
9	A'	253	253	5.89	9.04	0.51	0.67
10	A"	1107	1107	17.90	0.45	0.75	0.86
11	A"	787	787	1.74	3.54	0.75	0.86
12	A"	382	382	8.78	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.086	-1.546
N2	-0.602	-0.483
C3	0.000	0.707
N4	0.424	1.780
H5	-0.442	-2.491
H6	1.174	-1.558

	C1	N2	C3	N4	H5	H6
C1		1.2668	2.2547	3.3427	1.0831	1.0878
N2	1.2668		1.3336	2.4840	2.0153	2.0764
C3	2.2547	1.3336		1.1531	3.2290	2.5513
N4	3.3427	2.4840	1.1531		4.3580	3.4209
H5	1.0831	2.0153	3.2290	4.3580		1.8661
H6	1.0878	2.0764	2.5513	3.4209	1.8661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.223	N2	C1	H5	117.888
N2	C1	H6	123.561	N2	C3	N4	174.703
H5	C1	H6	118.552

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

using model chemistry: B1B95/Def2TZVPP

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	0.022
2	N	-0.229
3	C	0.054
4	N	-0.082
5	H	0.124
6	H	0.110

	x	y	z	Total
	0.415	-4.470	0.000	4.490
CHELPG
AIM
ESP

	x	y	z
x	4.132	0.383	0.000
y	0.383	8.535	0.000
z	0.000	0.000	3.091

<r²>	69.769
(<r²>)^1/2	8.353

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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