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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	-148.559330
Energy at 298.15K	-148.554804
Nuclear repulsion energy	59.919306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3568	55.23
2	A'	2603	2452	126.21
3	A'	1805	1700	53.56
4	A'	1160	1093	5.49
5	A'	690	650	270.67
6	A'	531	501	63.87
7	A"	3891	3666	72.64
8	A"	1324	1248	0.37
9	A"	461	434	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.216	0.000
N2	-0.040	1.397	0.000
N3	0.113	-1.134	0.000
H4	-0.254	-1.570	0.839
H5	-0.254	-1.570	-0.839

	C1	N2	N3	H4	H5
C1		1.1817	1.3550	1.9900	1.9900
N2	1.1817		2.5360	3.0911	3.0911
N3	1.3550	2.5360		1.0146	1.0146
H4	1.9900	3.0911	1.0146		1.6790
H5	1.9900	3.0911	1.0146	1.6790

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: G2

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	-148.560433
Energy at 298.15K	-148.556095
HF Energy	-147.906952
Nuclear repulsion energy	60.086572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3854	3631	89.72
2	A₁	2589	2440	167.81
3	A₁	1779	1677	63.00
4	A₁	1202	1133	12.39
5	B₁	590	556	7.84
6	B₁	480i	453i	393.95
7	B₂	3980	3750	116.41
8	B₂	1255	1182	5.08
9	B₂	457	430	0.21

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.399
N3	0.000	-1.119
H4	0.868	-1.630
H5	-0.868	-1.630

	C1	N2	N3	H4	H5
C1		1.1823	1.3361	2.0407	2.0407
N2	1.1823		2.5184	3.1512	3.1512
N3	1.3361	2.5184		1.0070	1.0070
H4	2.0407	3.1512	1.0070		1.7357
H5	2.0407	3.1512	1.0070	1.7357

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.400		C1	N3	H5	120.400
N2	C1	N3	180.000		H4	N3	H5	119.200

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: G2

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)