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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	-148.823280
Energy at 298.15K	-148.825570
Nuclear repulsion energy	59.373852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3436	29.80
2	A'	2361	2281	98.88
3	A'	1682	1625	52.67
4	A'	1095	1058	6.88
5	A'	591	571	212.24
6	A'	500	484	78.41
7	A"	3644	3522	42.80
8	A"	1220	1179	0.51
9	A"	418	404	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.025	1.378	0.000
N3	0.091	-1.118	0.000
H4	-0.231	-1.573	0.843
H5	-0.231	-1.573	-0.843

	C1	N2	N3	H4	H5
C1		1.1572	1.3424	1.9957	1.9957
N2	1.1572		2.4990	3.0761	3.0761
N3	1.3424	2.4990		1.0105	1.0105
H4	1.9957	3.0761	1.0105		1.6858
H5	1.9957	3.0761	1.0105	1.6858

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3LYP/6-311G*

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	-148.822128
Energy at 298.15K
HF Energy	-148.822128
Nuclear repulsion energy	59.514859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3621	3499	51.69
2	A₁	2361	2281	124.88
3	A₁	1654	1599	58.00
4	A₁	1129	1090	10.79
5	B₁	540	522	0.68
6	B₁	413i	399i	327.94
7	B₂	3732	3606	71.06
8	B₂	1156	1117	4.23
9	B₂	413	399	0.20

	C1	N2	N3	H4	H5
C1		1.1586	1.3283	2.0335	2.0335
N2	1.1586		2.4870	3.1213	3.1213
N3	1.3283	2.4870		1.0049	1.0049
H4	2.0335	3.1213	1.0049		1.7293
H5	2.0335	3.1213	1.0049	1.7293

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.308		C1	N3	H5	115.308
N2	C1	N3	177.356		H4	N3	H5	113.043

Number	Element	Mulliken
1	C	0.284
2	N	-0.270
3	N	-0.750
4	H	0.368
5	H	0.368

	x	y	z	Total
	-1.054	-4.480	0.000	4.603
CHELPG
AIM
ESP

	x	y	z
x	1.844	-0.001	0.000
y	-0.001	4.886	0.000
z	0.000	0.000	2.241

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)