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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	-148.560584
Energy at 298.15K	-148.562880
Nuclear repulsion energy	59.188393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3418	48.66
2	A'	2281	2165	64.87
3	A'	1648	1565	39.04
4	A'	1083	1029	9.17
5	A'	642	610	204.99
6	A'	480	456	25.75
7	A"	3700	3513	68.33
8	A"	1211	1150	0.00
9	A"	405	384	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.216	0.000
N2	-0.024	1.384	0.000
N3	0.100	-1.125	0.000
H4	-0.265	-1.554	0.834
H5	-0.265	-1.554	-0.834

	C1	N2	N3	H4	H5
C1		1.1682	1.3448	1.9746	1.9746
N2	1.1682		2.5120	3.0636	3.0636
N3	1.3448	2.5120		1.0063	1.0063
H4	1.9746	3.0636	1.0063		1.6682
H5	1.9746	3.0636	1.0063	1.6682

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2=FULL/cc-pVTZ

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	-148.558631
Energy at 298.15K
HF Energy	-147.964247
Nuclear repulsion energy	59.393041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3685	3498	86.75
2	A₁	2307	2191	102.62
3	A₁	1641	1558	47.88
4	A₁	1120	1063	15.66
5	B₁	511	485
6	B₁	473i	449i	252.23
7	B₂	3810	3617	110.58
8	B₂	1139	1082	2.30
9	B₂	403	383	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.386
N3	0.000	-1.110
H4	0.862	-1.614
H5	-0.862	-1.614

	C1	N2	N3	H4	H5
C1		1.1688	1.3269	2.0235	2.0235
N2	1.1688		2.4957	3.1208	3.1208
N3	1.3269	2.4957		0.9986	0.9986
H4	2.0235	3.1208	0.9986		1.7246
H5	2.0235	3.1208	0.9986	1.7246

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.471		C1	N3	H5	113.471
N2	C1	N3	176.933		H4	N3	H5	111.957

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.288		C1	N3	H5	120.288
N2	C1	N3	180.000		H4	N3	H5	119.425

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)