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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	-148.635150
Energy at 298.15K	-148.637382
HF Energy	-148.635150
Nuclear repulsion energy	59.292097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3445	53.80
2	A'	2387	2279	132.49
3	A'	1636	1562	54.21
4	A'	1123	1072	10.30
5	A'	542	518	107.14
6	A'	475	453	171.43
7	A"	3718	3550	82.66
8	A"	1185	1132	0.63
9	A"	412	394	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.014	1.382	0.000
N3	0.077	-1.118	0.000
H4	-0.222	-1.577	0.848
H5	-0.222	-1.577	-0.848

	C1	N2	N3	H4	H5
C1		1.1643	1.3380	1.9978	1.9978
N2	1.1643		2.5017	3.0856	3.0856
N3	1.3380	2.5017		1.0099	1.0099
H4	1.9978	3.0856	1.0099		1.6958
H5	1.9978	3.0856	1.0099	1.6958

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HSEh1PBE/6-31+G**

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	-148.634386
Energy at 298.15K
HF Energy	-148.634386
Nuclear repulsion energy	59.397395

	C1	N2	N3	H4	H5
C1		1.1655	1.3268	2.0303	2.0303
N2	1.1655		2.4924	3.1241	3.1241
N3	1.3268	2.4924		1.0053	1.0053
H4	2.0303	3.1241	1.0053		1.7338
H5	2.0303	3.1241	1.0053	1.7338

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.914		C1	N3	H5	115.914
N2	C1	N3	177.368		H4	N3	H5	114.196

Number	Element	Mulliken
1	C	0.430
2	N	-0.432
3	N	-0.675
4	H	0.339
5	H	0.339

	x	y	z	Total
	-1.332	-4.182	0.000	4.389
CHELPG
AIM
ESP

	x	y	z
x	2.387	-0.041	0.000
y	-0.041	5.519	0.000
z	0.000	0.000	2.483

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)