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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	-148.808355
Energy at 298.15K	-148.810589
Nuclear repulsion energy	58.956777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3425	25.97
2	A'	2258	2251	86.69
3	A'	1592	1588	35.81
4	A'	1054	1051	7.87
5	A'	573	571	185.85
6	A'	478	477	32.53
7	A"	3519	3509	45.43
8	A"	1170	1167	0.02
9	A"	393	392	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	0.004	1.388	0.000
N3	0.073	-1.128	0.000
H4	-0.273	-1.575	0.846
H5	-0.273	-1.575	-0.846

	C1	N2	N3	H4	H5
C1		1.1676	1.3503	2.0033	2.0033
N2	1.1676		2.5169	3.0938	3.0938
N3	1.3503	2.5169		1.0173	1.0173
H4	2.0033	3.0938	1.0173		1.6914
H5	2.0033	3.0938	1.0173	1.6914

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: BLYP/cc-pVTZ

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	-148.806986
Energy at 298.15K
HF Energy	-148.806986
Nuclear repulsion energy	59.122958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3501	48.49
2	A₁	2260	2253	112.88
3	A₁	1575	1570	43.29
4	A₁	1088	1085	12.66
5	B₁	504	503	0.03
6	B₁	427i	425i	228.84
7	B₂	3618	3607	74.77
8	B₂	1107	1103	1.71
9	B₂	390	389	0.20

	C1	N2	N3	H4	H5
C1		1.1691	1.3346	2.0435	2.0435
N2	1.1691		2.5037	3.1411	3.1411
N3	1.3346	2.5037		1.0104	1.0104
H4	2.0435	3.1411	1.0104		1.7390
H5	2.0435	3.1411	1.0104	1.7390

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.859		C1	N3	H5	114.859
N2	C1	N3	176.665		H4	N3	H5	112.470

Number	Element	Mulliken
1	C	-0.073
2	N	-0.088
3	N	-0.185
4	H	0.173
5	H	0.173

	x	y	z	Total
	-1.006	-4.429	0.000	4.542
CHELPG
AIM
ESP

	x	y	z
x	2.414	0.065	0.000
y	0.065	5.410	0.000
z	0.000	0.000	2.724

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)