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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	-148.730637
Energy at 298.15K	-148.732922
HF Energy	-148.547932
Nuclear repulsion energy	59.296789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3426	41.95
2	A'	2306	2213	83.49
3	A'	1643	1576	39.07
4	A'	1083	1039	8.35
5	A'	610	585	195.44
6	A'	487	467	36.41
7	A"	3666	3518	61.15
8	A"	1209	1160	0.01
9	A"	406	389	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.012	1.379	0.000
N3	0.084	-1.121	0.000
H4	-0.252	-1.566	0.839
H5	-0.252	-1.566	-0.839

	C1	N2	N3	H4	H5
C1		1.1580	1.3446	1.9907	1.9907
N2	1.1580		2.5017	3.0720	3.0720
N3	1.3446	2.5017		1.0082	1.0082
H4	1.9907	3.0720	1.0082		1.6787
H5	1.9907	3.0720	1.0082	1.6787

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP/cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-148.729044
Energy at 298.15K
HF Energy	-148.546724
Nuclear repulsion energy	59.469421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3643	3495	71.07
2	A₁	2312	2218	114.16
3	A₁	1627	1561	47.16
4	A₁	1118	1073	13.94
5	B₁	519	498	0.10
6	B₁	451i	433i	247.65
7	B₂	3764	3611	96.53
8	B₂	1143	1097	1.87
9	B₂	403	386	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.382
N3	0.000	-1.109
H4	0.864	-1.615
H5	-0.864	-1.615

	C1	N2	N3	H4	H5
C1		1.1628	1.3283	2.0273	2.0273
N2	1.1628		2.4911	3.1189	3.1189
N3	1.3283	2.4911		1.0011	1.0011
H4	2.0273	3.1189	1.0011		1.7278
H5	2.0273	3.1189	1.0011	1.7278

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.836		C1	N3	H5	114.836
N2	C1	N3	177.008		H4	N3	H5	112.730

Number	Element	Mulliken
1	C	-0.009
2	N	-0.133
3	N	-0.234
4	H	0.188
5	H	0.188

	x	y	z
x	2.352	-0.003	0.000
y	-0.003	5.118	0.000
z	0.000	0.000	2.635

<r²>	39.814
(<r²>)^1/2	6.310

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)