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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	-148.393932
Energy at 298.15K	-148.396175
Nuclear repulsion energy	58.797123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3432	38.29
2	A'	2338	2210	80.20
3	A'	1687	1595	46.99
4	A'	1080	1021	7.96
5	A'	665	629	249.60
6	A'	451	426	17.15
7	A"	3739	3534	57.76
8	A"	1231	1163	0.01
9	A"	371	351	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.005	1.393	0.000
N3	0.084	-1.136	0.000
H4	-0.277	-1.565	0.840
H5	-0.277	-1.565	-0.840

	C1	N2	N3	H4	H5
C1		1.1718	1.3596	1.9933	1.9933
N2	1.1718		2.5304	3.0871	3.0871
N3	1.3596	2.5304		1.0100	1.0100
H4	1.9933	3.0871	1.0100		1.6795
H5	1.9933	3.0871	1.0100	1.6795

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD/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	-148.391873
Energy at 298.15K
HF Energy	-147.918162
Nuclear repulsion energy	58.994583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3716	3513	75.93
2	A₁	2338	2210	123.16
3	A₁	1669	1578	51.23
4	A₁	1121	1060	17.11
5	B₁	472	446	0.04
6	B₁	500i	473i	321.75
7	B₂	3847	3637	102.27
8	B₂	1159	1096	3.16
9	B₂	377	356	0.08

	C1	N2	N3	H4	H5
C1		1.1734	1.3408	2.0397	2.0397
N2	1.1734		2.5142	3.1419	3.1419
N3	1.3408	2.5142		1.0028	1.0028
H4	2.0397	3.1419	1.0028		1.7316
H5	2.0397	3.1419	1.0028	1.7316

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.719		C1	N3	H5	113.719
N2	C1	N3	176.694		H4	N3	H5	112.499

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.303		C1	N3	H5	120.303
N2	C1	N3	180.000		H4	N3	H5	119.393

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)