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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	-148.519367
Energy at 298.15K	-148.521698
Nuclear repulsion energy	59.331169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3361	40.25
2	A'	2393	2235	77.49
3	A'	1665	1555	37.71
4	A'	1086	1014	7.37
5	A'	679	634	204.13
6	A'	490	458	23.88
7	A"	3694	3450	55.72
8	A"	1236	1154	0.07
9	A"	411	384	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.039	1.377	0.000
N3	0.114	-1.125	0.000
H4	-0.261	-1.550	0.833
H5	-0.261	-1.550	-0.833

	C1	N2	N3	H4	H5
C1		1.1549	1.3529	1.9759	1.9759
N2	1.1549		2.5070	3.0512	3.0512
N3	1.3529	2.5070		1.0070	1.0070
H4	1.9759	3.0512	1.0070		1.6656
H5	1.9759	3.0512	1.0070	1.6656

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCD/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	-148.517040
Energy at 298.15K
HF Energy	-147.965956
Nuclear repulsion energy	59.563926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3694	3449	77.46
2	A₁	2397	2238	122.40
3	A₁	1647	1538	47.74
4	A₁	1131	1056	16.28
5	B₁	526	491	0.36
6	B₁	496i	463i	258.92
7	B₂	3819	3566	99.06
8	B₂	1156	1079	1.72
9	B₂	407	380	0.01

	C1	N2	N3	H4	H5
C1		1.1565	1.3320	2.0268	2.0268
N2	1.1565		2.4885	3.1124	3.1124
N3	1.3320	2.4885		0.9984	0.9984
H4	2.0268	3.1124	0.9984		1.7263
H5	2.0268	3.1124	0.9984	1.7263

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.887		C1	N3	H5	112.887
N2	C1	N3	177.121		H4	N3	H5	111.590

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.173		C1	N3	H5	120.173
N2	C1	N3	180.000		H4	N3	H5	119.654

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)