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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	-146.205551
Energy at 298.15K	-146.207707
Nuclear repulsion energy	56.034123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3152	4.20
2	A'	2181	1901	4.86
3	A'	1848	1611	12.22
4	A'	1101	960	54.87
5	A'	896	781	49.21
6	A'	385	336	13.09
7	A"	3799	3313	0.07
8	A"	1382	1205	2.88
9	A"	379	331	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.229	0.000
N2	0.038	1.456	0.000
N3	0.096	-1.213	0.000
H4	-0.469	-1.538	0.834
H5	-0.469	-1.538	-0.834

	C1	N2	N3	H4	H5
C1		1.2276	1.4448	2.0088	2.0088
N2	1.2276		2.6693	3.1485	3.1485
N3	1.4448	2.6693		1.0582	1.0582
H4	2.0088	3.1485	1.0582		1.6671
H5	2.0088	3.1485	1.0582	1.6671

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2/STO-3G

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	-146.192494
Energy at 298.15K
HF Energy	-145.981862
Nuclear repulsion energy	56.987159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3861	3366	57.82
2	A₁	2406	2098	12.20
3	A₁	1753	1529	21.49
4	A₁	1066	930	17.17
5	B₁	419	366	0.07
6	B₁	777i	677i	345.89
7	B₂	4068	3547	25.20
8	B₂	1195	1042	2.80
9	B₂	401	349	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.225
N2	0.000	1.447
N3	0.000	-1.159
H4	0.887	-1.681
H5	-0.887	-1.681

	C1	N2	N3	H4	H5
C1		1.2216	1.3847	2.1028	2.1028
N2	1.2216		2.6063	3.2515	3.2515
N3	1.3847	2.6063		1.0293	1.0293
H4	2.1028	3.2515	1.0293		1.7746
H5	2.1028	3.2515	1.0293	1.7746

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	105.707		C1	N3	H5	105.707
N2	C1	N3	174.412		H4	N3	H5	103.934

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.457		C1	N3	H5	120.457
N2	C1	N3	180.000		H4	N3	H5	119.086

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)