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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	-146.206330
Energy at 298.15K	-146.208487
Nuclear repulsion energy	56.040139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3214	4.20
2	A'	2182	1939	4.83
3	A'	1848	1643	12.22
4	A'	1101	978	54.77
5	A'	896	797	49.50
6	A'	385	342	13.09
7	A"	3800	3378	0.07
8	A"	1382	1229	2.88
9	A"	379	337	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.229	0.000
N2	0.038	1.456	0.000
N3	0.096	-1.213	0.000
H4	-0.469	-1.537	0.834
H5	-0.469	-1.537	-0.834

	C1	N2	N3	H4	H5
C1		1.2275	1.4446	2.0087	2.0087
N2	1.2275		2.6689	3.1483	3.1483
N3	1.4446	2.6689		1.0582	1.0582
H4	2.0087	3.1483	1.0582		1.6670
H5	2.0087	3.1483	1.0582	1.6670

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2=FULL/STO-3G

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	-146.193295
Energy at 298.15K
HF Energy	-145.981898
Nuclear repulsion energy	56.992043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3861	3432	57.82
2	A₁	2407	2140	12.23
3	A₁	1753	1559	21.51
4	A₁	1067	948	17.18
5	B₁	420	373	0.07
6	B₁	777i	690i	345.77
7	B₂	4068	3616	25.19
8	B₂	1195	1062	2.80
9	B₂	401	356	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.225
N2	0.000	1.447
N3	0.000	-1.159
H4	0.887	-1.681
H5	-0.887	-1.681

	C1	N2	N3	H4	H5
C1		1.2215	1.3845	2.1027	2.1027
N2	1.2215		2.6060	3.2512	3.2512
N3	1.3845	2.6060		1.0293	1.0293
H4	2.1027	3.2512	1.0293		1.7745
H5	2.1027	3.2512	1.0293	1.7745

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	105.719		C1	N3	H5	105.719
N2	C1	N3	174.410		H4	N3	H5	103.941

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.461		C1	N3	H5	120.461
N2	C1	N3	180.000		H4	N3	H5	119.079

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)