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	hartrees
Energy at 0K	-186.756633
Energy at 298.15K
HF Energy	-186.756633
Nuclear repulsion energy	91.475328

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'	3138	3112	9.47	101.08	0.58	0.74
2	A'	3008	2982	20.89	110.73	0.14	0.24
3	A'	2221	2202	15.79	160.43	0.31	0.47
4	A'	1641	1627	21.55	45.52	0.26	0.41
5	A'	1451	1438	6.93	26.52	0.46	0.63
6	A'	1183	1173	10.07	3.81	0.74	0.85
7	A'	943	935	5.01	1.89	0.04	0.08
8	A'	606	600	3.10	3.44	0.27	0.42
9	A'	244	242	4.40	8.83	0.51	0.68
10	A"	1033	1025	16.08	0.15	0.75	0.86
11	A"	755	749	0.83	5.57	0.75	0.86
12	A"	352	349	5.96	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.110	-1.571
N2	-0.600	-0.494
C3	0.000	0.709
N4	0.393	1.821
H5	-0.426	-2.532
H6	1.215	-1.584

	C1	N2	C3	N4	H5	H6
C1		1.2891	2.2820	3.4033	1.1000	1.1057
N2	1.2891		1.3444	2.5192	2.0448	2.1170
C3	2.2820	1.3444		1.1795	3.2683	2.5948
N4	3.4033	2.5192	1.1795		4.4288	3.5025
H5	1.1000	2.0448	3.2683	4.4288		1.8948
H6	1.1057	2.1170	2.5948	3.5025	1.8948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.105	N2	C1	H5	117.501
N2	C1	H6	124.080	N2	C3	N4	172.973
H5	C1	H6	118.420

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

using model chemistry: B97D3/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	0.115
2	N	-0.143
3	C	0.058
4	N	-0.139
5	H	0.058
6	H	0.052

	x	y	z	Total
	0.428	-4.103	0.000	4.125
CHELPG
AIM
ESP

	x	y	z
x	3.610	0.301	0.000
y	0.301	8.509	0.000
z	0.000	0.000	2.281

<r²>	71.321
(<r²>)^1/2	8.445

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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