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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	-148.380939
Energy at 298.15K	-148.383188
Nuclear repulsion energy	58.552616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3528	3385
2	A'	2303	2210
3	A'	1685	1616
4	A'	1066	1023
5	A'	704	675
6	A'	444	426
7	A"	3627	3480
8	A"	1233	1183
9	A"	375	360

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.027	1.398	0.000
N3	0.107	-1.140	0.000
H4	-0.280	-1.565	0.840
H5	-0.280	-1.565	-0.840

	C1	N2	N3	H4	H5
C1		1.1773	1.3645	1.9927	1.9927
N2	1.1773		2.5408	3.0894	3.0894
N3	1.3645	2.5408		1.0177	1.0177
H4	1.9927	3.0894	1.0177		1.6797
H5	1.9927	3.0894	1.0177	1.6797

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD(T)/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	-148.378252
Energy at 298.15K
HF Energy	-147.902319
Nuclear repulsion energy	58.801107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3639	3491
2	A₁	2307	2213
3	A₁	1654	1587
4	A₁	1117	1071
5	B₁	480	460
6	B₁	524i	503i
7	B₂	3760	3607
8	B₂	1149	1103
9	B₂	380	365

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.399
N3	0.000	-1.121
H4	0.870	-1.633
H5	-0.870	-1.633

	C1	N2	N3	H4	H5
C1		1.1794	1.3412	2.0465	2.0465
N2	1.1794		2.5206	3.1541	3.1541
N3	1.3412	2.5206		1.0090	1.0090
H4	2.0465	3.1541	1.0090		1.7398
H5	2.0465	3.1541	1.0090	1.7398

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.740		C1	N3	H5	112.740
N2	C1	N3	176.820		H4	N3	H5	111.227

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.441		C1	N3	H5	120.441
N2	C1	N3	180.000		H4	N3	H5	119.118

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)