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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	-25.986128
Energy at 298.15K	-25.988566
Nuclear repulsion energy	31.674132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3402	46.43
2	A'	2590	2326	162.43
3	A'	1795	1612	52.09
4	A'	1132	1016	4.79
5	A'	758	680	263.52
6	A'	537	482	41.05
7	A"	3897	3499	63.92
8	A"	1317	1183	0.59
9	A"	457	411	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.226	0.000
N2	-0.067	1.378	0.000
N3	0.133	-1.128	0.000
H4	-0.231	-1.553	0.833
H5	-0.231	-1.553	-0.833

	C1	N2	N3	H4	H5
C1		1.1536	1.3614	1.9784	1.9784
N2	1.1536		2.5145	3.0517	3.0517
N3	1.3614	2.5145		1.0035	1.0035
H4	1.9784	3.0517	1.0035		1.6666
H5	1.9784	3.0517	1.0035	1.6666

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/CEP-31G*

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	-25.983419
Energy at 298.15K
HF Energy	-25.983419
Nuclear repulsion energy	31.740573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3856	3463	88.16
2	A₁	2573	2311	218.61
3	A₁	1752	1573	57.92
4	A₁	1183	1062	14.56
5	B₁	586	526	1.77
6	B₁	538i	484i	387.37
7	B₂	3994	3587	117.80
8	B₂	1219	1094	2.48
9	B₂	449	404	0.04

	C1	N2	N3	H4	H5
C1		1.1559	1.3405	2.0321	2.0321
N2	1.1559		2.4964	3.1172	3.1172
N3	1.3405	2.4964		0.9979	0.9979
H4	2.0321	3.1172	0.9979		1.7289
H5	2.0321	3.1172	0.9979	1.7289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.685		C1	N3	H5	112.685
N2	C1	N3	177.727		H4	N3	H5	112.280

Number	Element	Mulliken
1	C	-0.517
2	N	0.272
3	N	-0.498
4	H	0.372
5	H	0.372

	x	y	z	Total
	-1.179	-4.508	0.000	4.659
CHELPG
AIM
ESP

	x	y	z
x	1.894	-0.102	0.000
y	-0.102	4.560	0.000
z	0.000	0.000	2.295

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)