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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	-148.741027
Energy at 298.15K	-148.743253
HF Energy	-148.741027
Nuclear repulsion energy	59.256527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3448	54.50
2	A'	2392	2278	134.26
3	A'	1642	1564	55.95
4	A'	1116	1063	10.55
5	A'	545	519	131.41
6	A'	471	449	154.38
7	A"	3733	3555	80.74
8	A"	1190	1134	0.57
9	A"	408	388	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
N2	-0.019	1.382	0.000
N3	0.085	-1.122	0.000
H4	-0.232	-1.576	0.847
H5	-0.232	-1.576	-0.847

	C1	N2	N3	H4	H5
C1		1.1606	1.3463	2.0004	2.0004
N2	1.1606		2.5062	3.0841	3.0841
N3	1.3463	2.5062		1.0116	1.0116
H4	2.0004	3.0841	1.0116		1.6932
H5	2.0004	3.0841	1.0116	1.6932

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: wB97X-D/6-31+G**

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	-148.740236
Energy at 298.15K
HF Energy	-148.740236
Nuclear repulsion energy	59.369663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3496	79.81
2	A₁	2391	2277	164.44
3	A₁	1623	1546	61.64
4	A₁	1144	1089	14.03
5	B₁	524	499	0.37
6	B₁	357i	340i	315.32
7	B₂	3801	3619	112.74
8	B₂	1139	1085	4.70
9	B₂	404	385	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.221
N2	0.000	1.384
N3	0.000	-1.110
H4	0.868	-1.619
H5	-0.868	-1.619

	C1	N2	N3	H4	H5
C1		1.1628	1.3312	2.0341	2.0341
N2	1.1628		2.4940	3.1254	3.1254
N3	1.3312	2.4940		1.0056	1.0056
H4	2.0341	3.1254	1.0056		1.7350
H5	2.0341	3.1254	1.0056	1.7350

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.343		C1	N3	H5	115.343
N2	C1	N3	177.304		H4	N3	H5	113.634

Number	Element	Mulliken
1	C	0.421
2	N	-0.424
3	N	-0.681
4	H	0.342
5	H	0.342

	x	y	z	Total
	-0.974	-4.614	0.000	4.715
CHELPG
AIM
ESP

	x	y	z
x	2.385	-0.067	0.000
y	-0.067	5.480	0.000
z	0.000	0.000	2.484

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)