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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	-148.517908
Energy at 298.15K
HF Energy	-147.964562
Nuclear repulsion energy	58.985225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3398	46.13
2	A'	2258	2144	59.90
3	A'	1638	1555	37.92
4	A'	1069	1015	8.30
5	A'	670	636	206.82
6	A'	470	446	18.52
7	A"	3682	3496	64.97
8	A"	1213	1152	0.02
9	A"	400	379	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.217	0.000
N2	-0.019	1.389	0.000
N3	0.100	-1.131	0.000
H4	-0.281	-1.552	0.834
H5	-0.281	-1.552	-0.834

	C1	N2	N3	H4	H5
C1		1.1720	1.3511	1.9758	1.9758
N2	1.1720		2.5220	3.0679	3.0679
N3	1.3511	2.5220		1.0088	1.0088
H4	1.9758	3.0679	1.0088		1.6674
H5	1.9758	3.0679	1.0088	1.6674

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2/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	-148.515555
Energy at 298.15K
HF Energy	-147.963388
Nuclear repulsion energy	59.209848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3486	86.48
2	A₁	2287	2171	100.16
3	A₁	1622	1540	46.91
4	A₁	1108	1052	15.56
5	B₁	499	474	0.02
6	B₁	500i	475i	251.54
7	B₂	3803	3611	110.74
8	B₂	1135	1077	2.10
9	B₂	399	379	0.00

	C1	N2	N3	H4	H5
C1		1.1727	1.3316	2.0281	2.0281
N2	1.1727		2.5042	3.1290	3.1290
N3	1.3316	2.5042		1.0003	1.0003
H4	2.0281	3.1290	1.0003		1.7292
H5	2.0281	3.1290	1.0003	1.7292

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.890		C1	N3	H5	112.890
N2	C1	N3	176.714		H4	N3	H5	111.458

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.187		C1	N3	H5	120.187
N2	C1	N3	180.000		H4	N3	H5	119.625

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)