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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	-147.916828
Energy at 298.15K	-147.919219
Nuclear repulsion energy	59.964901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3431	57.35
2	A'	2602	2349	131.09
3	A'	1777	1604	54.52
4	A'	1162	1049	6.23
5	A'	652	589	229.58
6	A'	520	469	99.43
7	A"	3915	3534	78.49
8	A"	1305	1178	0.55
9	A"	461	416	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.226	0.000
N2	-0.069	1.362	0.000
N3	0.122	-1.110	0.000
H4	-0.184	-1.558	0.835
H5	-0.184	-1.558	-0.835

	C1	N2	N3	H4	H5
C1		1.1381	1.3409	1.9783	1.9783
N2	1.1381		2.4787	3.0391	3.0391
N3	1.3409	2.4787		0.9962	0.9962
H4	1.9783	3.0391	0.9962		1.6707
H5	1.9783	3.0391	0.9962	1.6707

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/6-31G**

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	-147.915538
Energy at 298.15K
HF Energy	-147.915538
Nuclear repulsion energy	60.119582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3863	3486	87.95
2	A₁	2590	2338	167.84
3	A₁	1761	1590	63.53
4	A₁	1200	1083	12.04
5	B₁	587	530	7.93
6	B₁	439i	396i	370.86
7	B₂	3998	3609	119.95
8	B₂	1246	1124	4.97
9	B₂	457	413	0.20

Atom	y (Å)	z (Å)
C1	0.000	0.225
N2	0.000	1.365
N3	0.000	-1.101
H4	0.857	-1.598
H5	-0.857	-1.598

	C1	N2	N3	H4	H5
C1		1.1398	1.3256	2.0147	2.0147
N2	1.1398		2.4655	3.0846	3.0846
N3	1.3256	2.4655		0.9911	0.9911
H4	2.0147	3.0846	0.9911		1.7142
H5	2.0147	3.0846	0.9911	1.7142

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.857		C1	N3	H5	114.857
N2	C1	N3	178.278		H4	N3	H5	113.961

Number	Element	Mulliken
1	C	0.514
2	N	-0.443
3	N	-0.737
4	H	0.333
5	H	0.333

	x	y	z	Total
	-0.969	-4.520	0.000	4.623
CHELPG
AIM
ESP

	x	y	z
x	1.552	-0.080	0.000
y	-0.080	4.429	0.000
z	0.000	0.000	2.023

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)