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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	-148.685754
Energy at 298.15K	-148.688000
HF Energy	-148.685754
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3391	24.37
2	A'	2292	2247	79.26
3	A'	1637	1605	41.39
4	A'	1072	1051	6.01
5	A'	618	606	243.97
6	A'	475	465	25.17
7	A"	3553	3483	38.65
8	A"	1192	1169	0.18
9	A"	393	385	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.011	1.394	0.000
N3	0.089	-1.131	0.000
H4	-0.273	-1.573	0.843
H5	-0.273	-1.573	-0.843

	C1	N2	N3	H4	H5
C1		1.1761	1.3520	1.9977	1.9977
N2	1.1761		2.5271	3.0949	3.0949
N3	1.3520	2.5271		1.0181	1.0181
H4	1.9977	3.0949	1.0181		1.6860
H5	1.9977	3.0949	1.0181	1.6860

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B97D3/6-31G*

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	-148.683999
Energy at 298.15K
HF Energy	-148.683999
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3554	3484	51.30
2	A₁	2295	2250	105.72
3	A₁	1612	1581	50.58
4	A₁	1113	1091	10.01
5	B₁	506	497	0.17
6	B₁	458i	449i	322.35
7	B₂	3664	3592	72.53
8	B₂	1120	1098	4.55
9	B₂	391	383	0.25

	C1	N2	N3	H4	H5
C1		1.1780	1.3346	2.0447	2.0447
N2	1.1780		2.5126	3.1510	3.1510
N3	1.3346	2.5126		1.0108	1.0108
H4	2.0447	3.1510	1.0108		1.7382
H5	2.0447	3.1510	1.0108	1.7382

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.142		C1	N3	H5	114.142
N2	C1	N3	176.760		H4	N3	H5	111.787

Number	Element	Mulliken
1	C	0.465
2	N	-0.444
3	N	-0.744
4	H	0.362
5	H	0.362

	x	y	z	Total
	-1.196	-4.320	0.000	4.483
CHELPG
AIM
ESP

	x	y	z
x	1.637	0.042	0.000
y	0.042	4.982	0.000
z	0.000	0.000	2.131

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)