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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	-148.449795
Energy at 298.15K	-148.452110
Nuclear repulsion energy	58.919916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3403	50.62
2	A'	2274	2147	52.36
3	A'	1645	1554	39.98
4	A'	1075	1016	6.51
5	A'	681	643	218.98
6	A'	481	454	20.48
7	A"	3708	3502	67.47
8	A"	1210	1143	0.04
9	A"	412	389	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.216	0.000
N2	-0.033	1.390	0.000
N3	0.110	-1.130	0.000
H4	-0.270	-1.556	0.834
H5	-0.270	-1.556	-0.834

	C1	N2	N3	H4	H5
C1		1.1750	1.3503	1.9769	1.9769
N2	1.1750		2.5244	3.0714	3.0714
N3	1.3503	2.5244		1.0105	1.0105
H4	1.9769	3.0714	1.0105		1.6674
H5	1.9769	3.0714	1.0105	1.6674

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2/6-31G(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	-148.447326
Energy at 298.15K
HF Energy	-147.922781
Nuclear repulsion energy	59.158422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3493	95.70
2	A₁	2308	2180	89.40
3	A₁	1624	1534	49.57
4	A₁	1116	1054	13.03
5	B₁	513	484	0.14
6	B₁	508i	479i	270.46
7	B₂	3830	3618	114.63
8	B₂	1133	1070	3.53
9	B₂	410	388	0.01

	C1	N2	N3	H4	H5
C1		1.1754	1.3304	2.0298	2.0298
N2	1.1754		2.5058	3.1336	3.1336
N3	1.3304	2.5058		1.0016	1.0016
H4	2.0298	3.1336	1.0016		1.7283
H5	2.0298	3.1336	1.0016	1.7283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.942		C1	N3	H5	112.942
N2	C1	N3	176.932		H4	N3	H5	111.183

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.366		C1	N3	H5	120.366
N2	C1	N3	180.000		H4	N3	H5	119.268

All results from a given calculation for NH2CN (cyanamide)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)