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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	-148.430657
Energy at 298.15K	-148.432998
Nuclear repulsion energy	59.115911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3441	32.38
2	A'	2389	2282	64.26
3	A'	1661	1587	42.12
4	A'	1081	1033	5.83
5	A'	723	691	227.76
6	A'	484	462	20.03
7	A"	3697	3531	43.98
8	A"	1236	1181	0.18
9	A"	408	390	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.045	1.382	0.000
N3	0.120	-1.130	0.000
H4	-0.263	-1.550	0.835
H5	-0.263	-1.550	-0.835

	C1	N2	N3	H4	H5
C1		1.1591	1.3586	1.9780	1.9780
N2	1.1591		2.5170	3.0563	3.0563
N3	1.3586	2.5170		1.0107	1.0107
H4	1.9780	3.0563	1.0107		1.6704
H5	1.9780	3.0563	1.0107	1.6704

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCD/6-311G**

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	-148.427696
Energy at 298.15K
HF Energy	-147.948151
Nuclear repulsion energy	59.345154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3700	3534	72.00
2	A₁	2394	2287	108.08
3	A₁	1644	1570	51.94
4	A₁	1128	1077	14.63
5	B₁	521	497	0.27
6	B₁	553i	528i	302.96
7	B₂	3823	3651	90.85
8	B₂	1147	1095	2.31
9	B₂	406	388	0.01

	C1	N2	N3	H4	H5
C1		1.1608	1.3369	2.0340	2.0340
N2	1.1608		2.4977	3.1236	3.1236
N3	1.3369	2.4977		1.0021	1.0021
H4	2.0340	3.1236	1.0021		1.7331
H5	2.0340	3.1236	1.0021	1.7331

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.370		C1	N3	H5	112.370
N2	C1	N3	177.149		H4	N3	H5	111.453

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.150		C1	N3	H5	120.150
N2	C1	N3	180.000		H4	N3	H5	119.701

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)