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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	-148.413093
Energy at 298.15K	-148.415437
Nuclear repulsion energy	59.140070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3444	30.01
2	A'	2389	2281	67.87
3	A'	1725	1647	54.45
4	A'	1086	1037	5.55
5	A'	718	686	269.23
6	A'	491	469	23.76
7	A"	3701	3535	39.38
8	A"	1262	1205	0.01
9	A"	411	392	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.041	1.382	0.000
N3	0.113	-1.128	0.000
H4	-0.253	-1.557	0.837
H5	-0.253	-1.557	-0.837

	C1	N2	N3	H4	H5
C1		1.1595	1.3564	1.9834	1.9834
N2	1.1595		2.5151	3.0632	3.0632
N3	1.3564	2.5151		1.0093	1.0093
H4	1.9834	3.0632	1.0093		1.6743
H5	1.9834	3.0632	1.0093	1.6743

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	-148.410526
Energy at 298.15K
HF Energy	-147.941289
Nuclear repulsion energy	59.357763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3696	3531	66.12
2	A₁	2395	2287	111.76
3	A₁	1694	1618	61.70
4	A₁	1131	1080	14.14
5	B₁	527	504	0.33
6	B₁	535i	511i	354.94
7	B₂	3817	3645	77.60
8	B₂	1176	1123	4.00
9	B₂	411	393	0.05

	C1	N2	N3	H4	H5
C1		1.1610	1.3359	2.0350	2.0350
N2	1.1610		2.4969	3.1252	3.1252
N3	1.3359	2.4969		1.0017	1.0017
H4	2.0350	3.1252	1.0017		1.7284
H5	2.0350	3.1252	1.0017	1.7284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.130		C1	N3	H5	113.130
N2	C1	N3	177.231		H4	N3	H5	112.089

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.369		C1	N3	H5	120.369
N2	C1	N3	180.000		H4	N3	H5	119.262

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)