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

	hartrees
Energy at 0K	-148.163093
Energy at 298.15K	-148.164958
Nuclear repulsion energy	58.348813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3642	3510	59.78
2	A₁	2250	2168	81.43
3	A₁	1727	1664	68.69
4	A₁	1085	1046	10.99
5	B₁	378	364	18.53
6	B₁	316	305	504.83
7	B₂	3766	3629	64.24
8	B₂	1209	1165	5.74
9	B₂	345	332	0.32

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.412
N3	0.000	-1.132
H4	0.867	-1.646
H5	-0.867	-1.646

	C1	N2	N3	H4	H5
C1		1.1904	1.3538	2.0591	2.0591
N2	1.1904		2.5442	3.1786	3.1786
N3	1.3538	2.5442		1.0080	1.0080
H4	2.0591	3.1786	1.0080		1.7345
H5	2.0591	3.1786	1.0080	1.7345

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3641	3509	59.76
2	A₁	2251	2169	81.64
3	A₁	1727	1664	68.75
4	A₁	1086	1047	10.96
5	B₁	377	364	19.24
6	B₁	319	307	504.01
7	B₂	3765	3628	64.25
8	B₂	1210	1166	5.73
9	B₂	345	332	0.32

	C1	N2	N3	H4	H5
C1		1.1904	1.3534	2.0588	2.0588
N2	1.1904		2.5438	3.1782	3.1782
N3	1.3534	2.5438		1.0081	1.0081
H4	2.0588	3.1782	1.0081		1.7348
H5	2.0588	3.1782	1.0081	1.7348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.642		C1	N3	H5	120.642
N2	C1	N3	180.000		H4	N3	H5	118.715

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.637		C1	N3	H5	120.637
N2	C1	N3	180.000		H4	N3	H5	118.726

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)