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	hartrees
Energy at 0K	-186.852971
Energy at 298.15K
HF Energy	-186.852971
Nuclear repulsion energy	92.824393

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'	3204	3204	3.48	77.96	0.58	0.74
2	A'	3084	3084	15.38	90.40	0.10	0.18
3	A'	2353	2353	49.88	214.17	0.24	0.38
4	A'	1736	1736	38.35	62.78	0.20	0.33
5	A'	1509	1509	18.55	21.07	0.39	0.57
6	A'	1238	1238	10.91	2.94	0.69	0.81
7	A'	966	966	6.47	1.95	0.14	0.25
8	A'	648	648	4.88	3.70	0.14	0.25
9	A'	257	257	6.77	8.19	0.48	0.65
10	A"	1119	1119	19.41	1.10	0.75	0.86
11	A"	787	787	1.75	2.41	0.75	0.86
12	A"	384	384	9.13	0.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.085	-1.543
N2	-0.613	-0.484
C3	0.000	0.709
N4	0.435	1.775
H5	-0.436	-2.494
H6	1.175	-1.545

	C1	N2	C3	N4	H5	H6
C1		1.2682	2.2535	3.3365	1.0850	1.0899
N2	1.2682		1.3417	2.4909	2.0179	2.0793
C3	2.2535	1.3417		1.1516	3.2330	2.5421
N4	3.3365	2.4909	1.1516		4.3577	3.4019
H5	1.0850	2.0179	3.2330	4.3577		1.8700
H6	1.0899	2.0793	2.5421	3.4019	1.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	119.383	N2	C1	H5	117.869
N2	C1	H6	123.539	N2	C3	N4	174.994
H5	C1	H6	118.593

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

using model chemistry: wB97X-D/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	0.149
2	N	-0.635
3	C	1.069
4	N	-0.934
5	H	0.173
6	H	0.177

	x	y	z	Total
	0.436	-4.592	0.000	4.613
CHELPG
AIM
ESP

	x	y	z
x	4.527	0.375	0.000
y	0.375	8.629	0.000
z	0.000	0.000	3.580

<r²>	69.832
(<r²>)^1/2	8.357

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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