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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Cs	¹A^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-148.383457
Energy at 298.15K	-148.385703
Nuclear repulsion energy	58.428117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3531	3371
2	A'	2230	2129
3	A'	1684	1608
4	A'	1059	1011
5	A'	705	673
6	A'	440	420
7	A"	3632	3468
8	A"	1230	1175
9	A"	377	360

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.026	1.402	0.000
N3	0.106	-1.141	0.000
H4	-0.280	-1.567	0.839
H5	-0.280	-1.567	-0.839

	C1	N2	N3	H4	H5
C1		1.1841	1.3635	1.9927	1.9927
N2	1.1841		2.5465	3.0960	3.0960
N3	1.3635	2.5465		1.0177	1.0177
H4	1.9927	3.0960	1.0177		1.6790
H5	1.9927	3.0960	1.0177	1.6790

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-148.380733
Energy at 298.15K
HF Energy	-147.901048
Nuclear repulsion energy	58.673113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3640	3476
2	A₁	2250	2149
3	A₁	1654	1579
4	A₁	1106	1056
5	B₁	475	453
6	B₁	528i	504i
7	B₂	3762	3592
8	B₂	1148	1096
9	B₂	382	365

	C1	N2	N3	H4	H5
C1		1.1858	1.3409	2.0468	2.0468
N2	1.1858		2.5267	3.1606	3.1606
N3	1.3409	2.5267		1.0091	1.0091
H4	2.0468	3.1606	1.0091		1.7391
H5	2.0468	3.1606	1.0091	1.7391

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.818		C1	N3	H5	112.818
N2	C1	N3	176.794		H4	N3	H5	111.157

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.489		C1	N3	H5	120.489
N2	C1	N3	180.000		H4	N3	H5	119.023

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)