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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	-148.785446
Energy at 298.15K	-148.787685
HF Energy	-148.785446
Nuclear repulsion energy	59.600940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3450	53.40
2	A'	2403	2294	125.82
3	A'	1643	1569	56.26
4	A'	1117	1067	10.62
5	A'	551	526	83.48
6	A'	461	440	199.83
7	A"	3714	3547	71.94
8	A"	1195	1141	0.71
9	A"	418	399	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.029	1.373	0.000
N3	0.092	-1.115	0.000
H4	-0.221	-1.569	0.845
H5	-0.221	-1.569	-0.845

	C1	N2	N3	H4	H5
C1		1.1509	1.3412	1.9933	1.9933
N2	1.1509		2.4916	3.0674	3.0674
N3	1.3412	2.4916		1.0085	1.0085
H4	1.9933	3.0674	1.0085		1.6892
H5	1.9933	3.0674	1.0085	1.6892

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: wB97X-D/TZVP

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	-148.784775
Energy at 298.15K
HF Energy	-148.784775
Nuclear repulsion energy	59.711811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3659	3494	74.40
2	A₁	2401	2293	151.26
3	A₁	1625	1552	62.16
4	A₁	1143	1091	14.13
5	B₁	539	514	1.29
6	B₁	344i	329i	307.22
7	B₂	3779	3609	102.23
8	B₂	1145	1094	3.87
9	B₂	415	397	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.221
N2	0.000	1.375
N3	0.000	-1.104
H4	0.865	-1.611
H5	-0.865	-1.611

	C1	N2	N3	H4	H5
C1		1.1531	1.3255	2.0264	2.0264
N2	1.1531		2.4786	3.1083	3.1083
N3	1.3255	2.4786		1.0026	1.0026
H4	2.0264	3.1083	1.0026		1.7301
H5	2.0264	3.1083	1.0026	1.7301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.323		C1	N3	H5	115.323
N2	C1	N3	177.507		H4	N3	H5	113.739

Number	Element	Mulliken
1	C	0.080
2	N	-0.204
3	N	-0.422
4	H	0.273
5	H	0.273

	x	y	z	Total
	-0.889	-4.587	0.000	4.673
CHELPG
AIM
ESP

	x	y	z
x	2.175	-0.067	0.000
y	-0.067	5.252	0.000
z	0.000	0.000	2.398

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)