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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	-26.445546
Energy at 298.15K	-26.447837
Nuclear repulsion energy	31.149584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3379	33.18
2	A'	2193	2090	48.90
3	A'	1691	1611	54.78
4	A'	1038	989	5.09
5	A'	767	731	255.56
6	A'	449	428	16.71
7	A"	3654	3481	45.21
8	A"	1242	1183	0.24
9	A"	383	365	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	0.004	1.407	0.000
N3	0.089	-1.151	0.000
H4	-0.325	-1.552	0.838
H5	-0.325	-1.552	-0.838

	C1	N2	N3	H4	H5
C1		1.1881	1.3722	1.9860	1.9860
N2	1.1881		2.5588	3.0928	3.0928
N3	1.3722	2.5588		1.0176	1.0176
H4	1.9860	3.0928	1.0176		1.6769
H5	1.9860	3.0928	1.0176	1.6769

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2/CEP-121G*

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	-26.441785
Energy at 298.15K
HF Energy	-25.989563
Nuclear repulsion energy	31.250433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3647	3474	81.99
2	A₁	2230	2125	98.23
3	A₁	1649	1572	59.37
4	A₁	1084	1033	15.31
5	B₁	480	457	1.33
6	B₁	590i	562i	345.30
7	B₂	3784	3605	96.86
8	B₂	1133	1079	3.83
9	B₂	388	370	0.39

	C1	N2	N3	H4	H5
C1		1.1890	1.3484	2.0495	2.0495
N2	1.1890		2.5375	3.1661	3.1661
N3	1.3484	2.5375		1.0086	1.0086
H4	2.0495	3.1661	1.0086		1.7448
H5	2.0495	3.1661	1.0086	1.7448

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	111.549		C1	N3	H5	111.549
N2	C1	N3	176.102		H4	N3	H5	110.967

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.121		C1	N3	H5	120.121
N2	C1	N3	180.000		H4	N3	H5	119.758

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)