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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	-148.752893
Energy at 298.15K	-148.755145
Nuclear repulsion energy	58.462367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3391	18.05
2	A'	2256	2260	70.18
3	A'	1563	1566	27.74
4	A'	1048	1049	4.83
5	A'	642	644	182.14
6	A'	465	466	17.27
7	A"	3469	3475	32.72
8	A"	1173	1175	0.20
9	A"	387	387	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	0.004	1.399	0.000
N3	0.086	-1.139	0.000
H4	-0.317	-1.566	0.844
H5	-0.317	-1.566	-0.844

	C1	N2	N3	H4	H5
C1		1.1796	1.3613	2.0002	2.0002
N2	1.1796		2.5395	3.0996	3.0996
N3	1.3613	2.5395		1.0282	1.0282
H4	2.0002	3.0996	1.0282		1.6876
H5	2.0002	3.0996	1.0282	1.6876

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: BLYP/cc-pVDZ

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	-148.750515
Energy at 298.15K
HF Energy	-148.750515
Nuclear repulsion energy	58.673843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3492	45.31
2	A₁	2259	2263	99.13
3	A₁	1526	1528	35.64
4	A₁	1092	1094	9.14
5	B₁	495	495	0.29
6	B₁	480i	480i	231.54
7	B₂	3605	3610	71.93
8	B₂	1085	1086	1.21
9	B₂	380	381	0.71

	C1	N2	N3	H4	H5
C1		1.1818	1.3406	2.0547	2.0547
N2	1.1818		2.5223	3.1638	3.1638
N3	1.3406	2.5223		1.0185	1.0185
H4	2.0547	3.1638	1.0185		1.7546
H5	2.0547	3.1638	1.0185	1.7546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.930		C1	N3	H5	112.930
N2	C1	N3	176.157		H4	N3	H5	110.305

Number	Element	Mulliken
1	C	-0.079
2	N	-0.109
3	N	-0.059
4	H	0.124
5	H	0.124

	x	y	z	Total
	-1.150	-4.160	0.000	4.316
CHELPG
AIM
ESP

	x	y	z
x	1.822	0.119	0.000
y	0.119	4.975	0.000
z	0.000	0.000	2.268

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)