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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	-148.312183
Energy at 298.15K	-148.314515
Nuclear repulsion energy	59.255860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3380	46.96
2	A'	2474	2285	85.28
3	A'	1728	1596	52.92
4	A'	1122	1037	5.45
5	A'	684	631	282.61
6	A'	490	452	30.68
7	A"	3759	3472	59.21
8	A"	1266	1170	0.20
9	A"	420	388	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.052	1.379	0.000
N3	0.119	-1.124	0.000
H4	-0.233	-1.563	0.837
H5	-0.233	-1.563	-0.837

	C1	N2	N3	H4	H5
C1		1.1574	1.3519	1.9858	1.9858
N2	1.1574		2.5087	3.0639	3.0639
N3	1.3519	2.5087		1.0087	1.0087
H4	1.9858	3.0639	1.0087		1.6744
H5	1.9858	3.0639	1.0087	1.6744

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CID/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	-148.310089
Energy at 298.15K
HF Energy	-147.905785
Nuclear repulsion energy	59.455832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3745	3459	88.49
2	A₁	2473	2284	127.95
3	A₁	1698	1568	64.75
4	A₁	1168	1079	12.56
5	B₁	531	490	2.24
6	B₁	497i	459i	382.18
7	B₂	3866	3571	104.76
8	B₂	1191	1100	5.47
9	B₂	420	388	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.382
N3	0.000	-1.110
H4	0.864	-1.617
H5	-0.864	-1.617

	C1	N2	N3	H4	H5
C1		1.1591	1.3327	2.0326	2.0326
N2	1.1591		2.4918	3.1210	3.1210
N3	1.3327	2.4918		1.0019	1.0019
H4	2.0326	3.1210	1.0019		1.7281
H5	2.0326	3.1210	1.0019	1.7281

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.747		C1	N3	H5	113.747
N2	C1	N3	177.544		H4	N3	H5	112.193

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.410		C1	N3	H5	120.410
N2	C1	N3	180.000		H4	N3	H5	119.179

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)