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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	-148.358891
Energy at 298.15K	-148.361183
HF Energy	-147.905680
Nuclear repulsion energy	58.855918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3381	35.56
2	A'	2396	2268	62.33
3	A'	1699	1608	50.04
4	A'	1091	1033	5.22
5	A'	701	663	276.64
6	A'	463	438	21.10
7	A"	3670	3474	45.67
8	A"	1246	1180	0.04
9	A"	398	376	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.042	1.389	0.000
N3	0.108	-1.129	0.000
H4	-0.229	-1.580	0.843
H5	-0.229	-1.580	-0.843

	C1	N2	N3	H4	H5
C1		1.1659	1.3563	2.0038	2.0038
N2	1.1659		2.5216	3.0914	3.0914
N3	1.3563	2.5216		1.0140	1.0140
H4	2.0038	3.0914	1.0140		1.6865
H5	2.0038	3.0914	1.0140	1.6865

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCD/6-31G*

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	-148.356346
Energy at 298.15K
HF Energy	-147.904287
Nuclear repulsion energy	59.092187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3675	3478	80.07
2	A₁	2405	2276	107.36
3	A₁	1668	1578	63.09
4	A₁	1140	1079	13.65
5	B₁	501	474	0.87
6	B₁	518i	490i	375.85
7	B₂	3794	3591	92.54
8	B₂	1165	1103	5.19
9	B₂	400	379	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.391
N3	0.000	-1.117
H4	0.868	-1.627
H5	-0.868	-1.627

	C1	N2	N3	H4	H5
C1		1.1686	1.3388	2.0427	2.0427
N2	1.1686		2.5074	3.1400	3.1400
N3	1.3388	2.5074		1.0069	1.0069
H4	2.0427	3.1400	1.0069		1.7362
H5	2.0427	3.1400	1.0069	1.7362

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.656		C1	N3	H5	114.656
N2	C1	N3	177.524		H4	N3	H5	112.523

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.447		C1	N3	H5	120.447
N2	C1	N3	180.000		H4	N3	H5	119.106

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)