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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	-147.975693
Energy at 298.15K	-147.978122
HF Energy	-147.975693
Nuclear repulsion energy	60.225544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3420	56.95
2	A'	2578	2337	144.61
3	A'	1771	1605	44.23
4	A'	1149	1041	7.68
5	A'	673	610	185.33
6	A'	540	490	77.98
7	A"	3873	3511	77.32
8	A"	1310	1187	0.07
9	A"	472	428	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.227	0.000
N2	-0.059	1.354	0.000
N3	0.118	-1.106	0.000
H4	-0.204	-1.548	0.831
H5	-0.204	-1.548	-0.831

	C1	N2	N3	H4	H5
C1		1.1293	1.3381	1.9700	1.9700
N2	1.1293		2.4670	3.0223	3.0223
N3	1.3381	2.4670		0.9945	0.9945
H4	1.9700	3.0223	0.9945		1.6619
H5	1.9700	3.0223	0.9945	1.6619

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/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	-147.974223
Energy at 298.15K
HF Energy	-147.974223
Nuclear repulsion energy	60.404102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3838	3479	85.01
2	A₁	2566	2326	186.87
3	A₁	1754	1590	52.43
4	A₁	1187	1076	14.99
5	B₁	603	547	4.72
6	B₁	457i	414i	286.22
7	B₂	3966	3595	115.24
8	B₂	1244	1128	2.23
9	B₂	467	423	0.22

Atom	y (Å)	z (Å)
C1	0.000	0.226
N2	0.000	1.357
N3	0.000	-1.095
H4	0.854	-1.592
H5	-0.854	-1.592

	C1	N2	N3	H4	H5
C1		1.1310	1.3206	2.0083	2.0083
N2	1.1310		2.4516	3.0698	3.0698
N3	1.3206	2.4516		0.9881	0.9881
H4	2.0083	3.0698	0.9881		1.7081
H5	2.0083	3.0698	0.9881	1.7081

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.446		C1	N3	H5	114.446
N2	C1	N3	177.964		H4	N3	H5	113.345

Number	Element	Mulliken
1	C	0.181
2	N	-0.190
3	N	-0.416
4	H	0.212
5	H	0.212

	x	y	z	Total
	-0.875	-4.590	0.000	4.672
CHELPG
AIM
ESP

	x	y	z
x	2.354	-0.080	0.000
y	-0.080	4.853	0.000
z	0.000	0.000	2.584

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)