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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	-148.380274
Energy at 298.15K	-148.382525
Nuclear repulsion energy	58.571401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3529	3395
2	A'	2310	2222
3	A'	1685	1621
4	A'	1068	1028
5	A'	704	678
6	A'	444	428
7	A"	3628	3490
8	A"	1234	1187
9	A"	376	362

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.027	1.397	0.000
N3	0.107	-1.139	0.000
H4	-0.280	-1.564	0.840
H5	-0.280	-1.564	-0.840

	C1	N2	N3	H4	H5
C1		1.1766	1.3642	1.9924	1.9924
N2	1.1766		2.5399	3.0884	3.0884
N3	1.3642	2.5399		1.0176	1.0176
H4	1.9924	3.0884	1.0176		1.6796
H5	1.9924	3.0884	1.0176	1.6796

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCSD(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	-148.377584
Energy at 298.15K
HF Energy	-147.902459
Nuclear repulsion energy	58.820017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3640	3502
2	A₁	2315	2227
3	A₁	1654	1591
4	A₁	1119	1077
5	B₁	481	462
6	B₁	524i	504i
7	B₂	3760	3618
8	B₂	1150	1107
9	B₂	379	364

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.399
N3	0.000	-1.121
H4	0.870	-1.632
H5	-0.870	-1.632

	C1	N2	N3	H4	H5
C1		1.1787	1.3410	2.0462	2.0462
N2	1.1787		2.5197	3.1532	3.1532
N3	1.3410	2.5197		1.0089	1.0089
H4	2.0462	3.1532	1.0089		1.7398
H5	2.0462	3.1532	1.0089	1.7398

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.736		C1	N3	H5	112.736
N2	C1	N3	176.824		H4	N3	H5	111.228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.437		C1	N3	H5	120.437
N2	C1	N3	180.000		H4	N3	H5	119.126

All results from a given calculation for NH2CN (cyanamide)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)