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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	-148.475552
Energy at 298.15K	-148.477925
Nuclear repulsion energy	59.120091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3401	52.55
2	A'	2291	2153	56.14
3	A'	1652	1552	40.60
4	A'	1084	1019	6.85
5	A'	673	632	207.55
6	A'	514	483	36.40
7	A"	3723	3499	69.68
8	A"	1214	1141	0.11
9	A"	451	423	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.215	0.000
N2	-0.053	1.385	0.000
N3	0.122	-1.124	0.000
H4	-0.243	-1.559	0.833
H5	-0.243	-1.559	-0.833

	C1	N2	N3	H4	H5
C1		1.1707	1.3446	1.9753	1.9753
N2	1.1707		2.5146	3.0654	3.0654
N3	1.3446	2.5146		1.0087	1.0087
H4	1.9753	3.0654	1.0087		1.6667
H5	1.9753	3.0654	1.0087	1.6667

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-148.473348
Energy at 298.15K
HF Energy	-147.923668
Nuclear repulsion energy	59.347718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3709	3486	96.03
2	A₁	2323	2183	91.66
3	A₁	1629	1531	50.28
4	A₁	1122	1055	12.89
5	B₁	557	523	0.61
6	B₁	492i	463i	270.28
7	B₂	3839	3608	114.24
8	B₂	1139	1071	3.71
9	B₂	449	422	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.216
N2	0.000	1.387
N3	0.000	-1.110
H4	0.862	-1.617
H5	-0.862	-1.617

	C1	N2	N3	H4	H5
C1		1.1712	1.3256	2.0255	2.0255
N2	1.1712		2.4968	3.1254	3.1254
N3	1.3256	2.4968		1.0002	1.0002
H4	2.0255	3.1254	1.0002		1.7241
H5	2.0255	3.1254	1.0002	1.7241

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.381		C1	N3	H5	113.381
N2	C1	N3	177.364		H4	N3	H5	111.419

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.479		C1	N3	H5	120.479
N2	C1	N3	180.000		H4	N3	H5	119.042

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)