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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	-148.748877
Energy at 298.15K	-148.751134
HF Energy	-148.748877
Nuclear repulsion energy	59.166870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3429	26.60
2	A'	2284	2252	91.06
3	A'	1604	1582	36.22
4	A'	1067	1052	8.37
5	A'	590	582	184.63
6	A'	483	477	32.23
7	A"	3567	3517	46.34
8	A"	1180	1164	0.01
9	A"	398	392	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.003	1.384	0.000
N3	0.080	-1.124	0.000
H4	-0.271	-1.565	0.841
H5	-0.271	-1.565	-0.841

	C1	N2	N3	H4	H5
C1		1.1649	1.3449	1.9908	1.9908
N2	1.1649		2.5087	3.0782	3.0782
N3	1.3449	2.5087		1.0129	1.0129
H4	1.9908	3.0782	1.0129		1.6822
H5	1.9908	3.0782	1.0129	1.6822

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B97D3/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	-148.747411
Energy at 298.15K
HF Energy	-148.747411
Nuclear repulsion energy	59.338160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3559	3509	49.90
2	A₁	2287	2254	118.37
3	A₁	1586	1564	44.15
4	A₁	1103	1087	13.07
5	B₁	511	504	0.01
6	B₁	435i	429i	228.26
7	B₂	3672	3621	77.10
8	B₂	1114	1098	1.72
9	B₂	394	389	0.18

	C1	N2	N3	H4	H5
C1		1.1664	1.3286	2.0334	2.0334
N2	1.1664		2.4951	3.1284	3.1284
N3	1.3286	2.4951		1.0057	1.0057
H4	2.0334	3.1284	1.0057		1.7323
H5	2.0334	3.1284	1.0057	1.7323

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.481		C1	N3	H5	114.481
N2	C1	N3	176.717		H4	N3	H5	112.282

Number	Element	Mulliken
1	C	-0.067
2	N	-0.100
3	N	-0.174
4	H	0.170
5	H	0.170

	x	y	z	Total
	-1.002	-4.435	0.000	4.546
CHELPG
AIM
ESP

	x	y	z
x	2.408	0.045	0.000
y	0.045	5.374	0.000
z	0.000	0.000	2.698

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)