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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	-148.522437
Energy at 298.15K	-148.524729
HF Energy	-147.970853
Nuclear repulsion energy	59.016311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3410	48.98
2	A'	2257	2148	62.48
3	A'	1638	1558	38.19
4	A'	1073	1021	8.93
5	A'	659	627	207.72
6	A'	474	451	20.37
7	A"	3687	3508	69.48
8	A"	1210	1152	0.01
9	A"	404	385	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.016	1.384	0.000
N3	0.089	-1.125	0.000
H4	-0.255	-1.566	0.838
H5	-0.255	-1.566	-0.838

	C1	N2	N3	H4	H5
C1		1.1657	1.3464	1.9877	1.9877
N2	1.1657		2.5112	3.0758	3.0758
N3	1.3464	2.5112		1.0075	1.0075
H4	1.9877	3.0758	1.0075		1.6756
H5	1.9877	3.0758	1.0075	1.6756

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2/Def2TZVPP

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	-148.520269
Energy at 298.15K
HF Energy	-147.969816
Nuclear repulsion energy	59.222622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3670	3492	87.06
2	A₁	2284	2173	102.40
3	A₁	1621	1542	46.76
4	A₁	1110	1056	15.81
5	B₁	502	478	0.03
6	B₁	492i	468i	256.34
7	B₂	3802	3617	114.50
8	B₂	1134	1079	2.10
9	B₂	404	384	0.00

	C1	N2	N3	H4	H5
C1		1.1679	1.3312	2.0293	2.0293
N2	1.1679		2.4991	3.1260	3.1260
N3	1.3312	2.4991		1.0003	1.0003
H4	2.0293	3.1260	1.0003		1.7265
H5	2.0293	3.1260	1.0003	1.7265

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.452		C1	N3	H5	114.452
N2	C1	N3	177.002		H4	N3	H5	112.521

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.342		C1	N3	H5	120.342
N2	C1	N3	180.000		H4	N3	H5	119.315

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)