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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	-148.720028
Energy at 298.15K	-148.722310
Nuclear repulsion energy	59.304845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3407	42.65
2	A'	2405	2283	98.76
3	A'	1667	1582	49.35
4	A'	1120	1063	6.77
5	A'	604	573	238.62
6	A'	492	467	57.43
7	A"	3688	3501	59.04
8	A"	1211	1150	0.52
9	A"	416	394	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.039	1.380	0.000
N3	0.104	-1.119	0.000
H4	-0.228	-1.569	0.841
H5	-0.228	-1.569	-0.841

	C1	N2	N3	H4	H5
C1		1.1623	1.3412	1.9886	1.9886
N2	1.1623		2.5029	3.0724	3.0724
N3	1.3412	2.5029		1.0105	1.0105
H4	1.9886	3.0724	1.0105		1.6829
H5	1.9886	3.0724	1.0105	1.6829

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B1B95/6-31G*

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	-148.718621
Energy at 298.15K
HF Energy	-148.718621
Nuclear repulsion energy	59.446241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3661	3476	72.37
2	A₁	2404	2282	126.84
3	A₁	1644	1561	59.05
4	A₁	1157	1098	10.06
5	B₁	533	506	1.28
6	B₁	435i	413i	341.71
7	B₂	3777	3586	94.33
8	B₂	1146	1088	5.40
9	B₂	413	392	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.383
N3	0.000	-1.107
H4	0.865	-1.619
H5	-0.865	-1.619

	C1	N2	N3	H4	H5
C1		1.1640	1.3261	2.0308	2.0308
N2	1.1640		2.4901	3.1235	3.1235
N3	1.3261	2.4901		1.0047	1.0047
H4	2.0308	3.1235	1.0047		1.7297
H5	2.0308	3.1235	1.0047	1.7297

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.747		C1	N3	H5	114.747
N2	C1	N3	177.473		H4	N3	H5	112.768

Number	Element	Mulliken
1	C	0.467
2	N	-0.438
3	N	-0.787
4	H	0.379
5	H	0.379

	x	y	z	Total
	-1.082	-4.385	0.000	4.517
CHELPG
AIM
ESP

	x	y	z
x	1.589	-0.028	0.000
y	-0.028	4.762	0.000
z	0.000	0.000	2.074

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)