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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	-148.460952
Energy at 298.15K	-148.463244
Nuclear repulsion energy	58.637470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3557	3450
2	A'	2214	2147
3	A'	1637	1587
4	A'	1047	1015
5	A'	726	704
6	A'	460	446
7	A"	3654	3544
8	A"	1215	1178
9	A"	386	374

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.024	1.396	0.000
N3	0.107	-1.140	0.000
H4	-0.291	-1.552	0.836
H5	-0.291	-1.552	-0.836

	C1	N2	N3	H4	H5
C1		1.1775	1.3626	1.9800	1.9800
N2	1.1775		2.5390	3.0762	3.0762
N3	1.3626	2.5390		1.0138	1.0138
H4	1.9800	3.0762	1.0138		1.6723
H5	1.9800	3.0762	1.0138	1.6723

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP4/6-311G**

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	-148.457693
Energy at 298.15K
HF Energy	-147.944779
Nuclear repulsion energy	58.877814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3661	3550
2	A₁	2234	2166
3	A₁	1622	1573
4	A₁	1091	1058
5	B₁	491	477
6	B₁	567i	550i
7	B₂	3786	3671
8	B₂	1124	1090
9	B₂	385	373

	C1	N2	N3	H4	H5
C1		1.1790	1.3399	2.0390	2.0390
N2	1.1790		2.5190	3.1460	3.1460
N3	1.3399	2.5190		1.0048	1.0048
H4	2.0390	3.1460	1.0048		1.7376
H5	2.0390	3.1460	1.0048	1.7376

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.019		C1	N3	H5	112.019
N2	C1	N3	176.663		H4	N3	H5	111.125

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.154		C1	N3	H5	120.154
N2	C1	N3	180.000		H4	N3	H5	119.692

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)