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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	-148.389254
Energy at 298.15K	-148.391570
Nuclear repulsion energy	58.536240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3409	26.18
2	A'	2332	2237	53.89
3	A'	1643	1576	31.28
4	A'	1063	1020	4.28
5	A'	756	725	195.09
6	A'	462	444	16.78
7	A"	3649	3500	39.11
8	A"	1236	1186	0.63
9	A"	391	376	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
N2	-0.050	1.395	0.000
N3	0.134	-1.142	0.000
H4	-0.291	-1.550	0.833
H5	-0.291	-1.550	-0.833

	C1	N2	N3	H4	H5
C1		1.1745	1.3701	1.9796	1.9796
N2	1.1745		2.5437	3.0704	3.0704
N3	1.3701	2.5437		1.0205	1.0205
H4	1.9796	3.0704	1.0205		1.6665
H5	1.9796	3.0704	1.0205	1.6665

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD/cc-pVDZ

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	-148.385290
Energy at 298.15K
HF Energy	-147.919625
Nuclear repulsion energy	58.816352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3522	70.97
2	A₁	2331	2237	96.65
3	A₁	1612	1546	42.22
4	A₁	1120	1074	13.10
5	B₁	504	483	0.06
6	B₁	568i	545i	275.91
7	B₂	3806	3652	96.41
8	B₂	1132	1086	1.52
9	B₂	386	370	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.221
N2	0.000	1.398
N3	0.000	-1.122
H4	0.873	-1.629
H5	-0.873	-1.629

	C1	N2	N3	H4	H5
C1		1.1769	1.3433	2.0454	2.0454
N2	1.1769		2.5202	3.1500	3.1500
N3	1.3433	2.5202		1.0095	1.0095
H4	2.0454	3.1500	1.0095		1.7468
H5	2.0454	3.1500	1.0095	1.7468

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	110.955		C1	N3	H5	110.955
N2	C1	N3	176.863		H4	N3	H5	109.468

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.100		C1	N3	H5	120.100
N2	C1	N3	180.000		H4	N3	H5	119.799

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)