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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	-148.668174
Energy at 298.15K	-148.670421
Nuclear repulsion energy	59.036337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3437	30.06
2	A'	2278	2262	89.67
3	A'	1578	1567	37.94
4	A'	1073	1066	8.12
5	A'	575	571	177.03
6	A'	483	480	40.64
7	A"	3548	3524	51.40
8	A"	1160	1152	0.03
9	A"	399	396	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	0.001	1.387	0.000
N3	0.077	-1.125	0.000
H4	-0.274	-1.569	0.846
H5	-0.274	-1.569	-0.846

	C1	N2	N3	H4	H5
C1		1.1687	1.3450	1.9961	1.9961
N2	1.1687		2.5126	3.0869	3.0869
N3	1.3450	2.5126		1.0176	1.0176
H4	1.9961	3.0869	1.0176		1.6911
H5	1.9961	3.0869	1.0176	1.6911

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBE/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	-148.666781
Energy at 298.15K
HF Energy	-148.666781
Nuclear repulsion energy	59.194564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3537	3513	53.92
2	A₁	2281	2265	115.38
3	A₁	1561	1550	46.02
4	A₁	1107	1099	11.82
5	B₁	511	507	0.05
6	B₁	425i	422i	227.36
7	B₂	3647	3622	82.40
8	B₂	1097	1090	1.85
9	B₂	396	393	0.27

	C1	N2	N3	H4	H5
C1		1.1702	1.3295	2.0383	2.0383
N2	1.1702		2.4998	3.1365	3.1365
N3	1.3295	2.4998		1.0105	1.0105
H4	2.0383	3.1365	1.0105		1.7406
H5	2.0383	3.1365	1.0105	1.7406

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.614		C1	N3	H5	114.614
N2	C1	N3	176.660		H4	N3	H5	112.395

Number	Element	Mulliken
1	C	-0.075
2	N	-0.100
3	N	-0.172
4	H	0.174
5	H	0.174

	x	y	z	Total
	-1.009	-4.451	0.000	4.564
CHELPG
AIM
ESP

	x	y	z
x	2.418	0.056	0.000
y	0.056	5.404	0.000
z	0.000	0.000	2.713

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)