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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	-148.759817
Energy at 298.15K	-148.762107
Nuclear repulsion energy	59.448140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3444	33.65
2	A'	2374	2285	104.29
3	A'	1679	1616	55.15
4	A'	1109	1068	7.29
5	A'	585	563	197.79
6	A'	500	482	97.66
7	A"	3670	3533	48.21
8	A"	1216	1170	0.64
9	A"	420	405	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.021	1.377	0.000
N3	0.087	-1.116	0.000
H4	-0.232	-1.571	0.843
H5	-0.232	-1.571	-0.843

	C1	N2	N3	H4	H5
C1		1.1578	1.3382	1.9919	1.9919
N2	1.1578		2.4953	3.0728	3.0728
N3	1.3382	2.4953		1.0096	1.0096
H4	1.9919	3.0728	1.0096		1.6856
H5	1.9919	3.0728	1.0096	1.6856

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3PW91/6-311G*

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	-148.758722
Energy at 298.15K
HF Energy	-148.758722
Nuclear repulsion energy	59.579180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3640	3505	55.40
2	A₁	2373	2285	129.65
3	A₁	1652	1591	60.53
4	A₁	1141	1099	10.46
5	B₁	543	523	0.65
6	B₁	405i	390i	332.77
7	B₂	3754	3614	76.98
8	B₂	1153	1110	4.71
9	B₂	415	400	0.23

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.379
N3	0.000	-1.105
H4	0.864	-1.617
H5	-0.864	-1.617

	C1	N2	N3	H4	H5
C1		1.1593	1.3246	2.0294	2.0294
N2	1.1593		2.4839	3.1176	3.1176
N3	1.3246	2.4839		1.0041	1.0041
H4	2.0294	3.1176	1.0041		1.7280
H5	2.0294	3.1176	1.0041	1.7280

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.372		C1	N3	H5	115.372
N2	C1	N3	177.295		H4	N3	H5	113.197

Number	Element	Mulliken
1	C	0.341
2	N	-0.313
3	N	-0.785
4	H	0.378
5	H	0.378

	x	y	z	Total
	-1.066	-4.522	0.000	4.646
CHELPG
AIM
ESP

<r²>	39.500
(<r²>)^1/2	6.285

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)