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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	-148.752120
Energy at 298.15K	-148.754360
HF Energy	-148.752120
Nuclear repulsion energy	59.181011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3429	27.63
2	A'	2277	2243	102.11
3	A'	1602	1578	35.12
4	A'	1069	1052	9.84
5	A'	569	560	165.12
6	A'	481	474	40.40
7	A"	3572	3518	53.20
8	A"	1175	1157	0.00
9	A"	396	390	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	0.001	1.384	0.000
N3	0.075	-1.123	0.000
H4	-0.266	-1.568	0.843
H5	-0.266	-1.568	-0.843

	C1	N2	N3	H4	H5
C1		1.1647	1.3440	1.9937	1.9937
N2	1.1647		2.5077	3.0814	3.0814
N3	1.3440	2.5077		1.0124	1.0124
H4	1.9937	3.0814	1.0124		1.6857
H5	1.9937	3.0814	1.0124	1.6857

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B97D3/aug-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	-148.750819
Energy at 298.15K
HF Energy	-148.750819
Nuclear repulsion energy	59.334217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3554	3500	50.47
2	A₁	2279	2244	132.05
3	A₁	1586	1561	42.00
4	A₁	1101	1084	14.47
5	B₁	509	501	0.07
6	B₁	421i	415i	219.10
7	B₂	3666	3610	80.85
8	B₂	1111	1094	1.23
9	B₂	393	387	0.13

	C1	N2	N3	H4	H5
C1		1.1661	1.3290	2.0343	2.0343
N2	1.1661		2.4951	3.1290	3.1290
N3	1.3290	2.4951		1.0060	1.0060
H4	2.0343	3.1290	1.0060		1.7323
H5	2.0343	3.1290	1.0060	1.7323

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.854		C1	N3	H5	114.854
N2	C1	N3	176.759		H4	N3	H5	112.715

Number	Element	Mulliken
1	C	0.074
2	N	-0.302
3	N	0.002
4	H	0.113
5	H	0.113

	x	y	z	Total
	-0.962	-4.470	0.000	4.572
CHELPG
AIM
ESP

	x	y	z
x	3.192	0.021	0.000
y	0.021	5.973	0.000
z	0.000	0.000	3.271

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)