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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	-147.945463
Energy at 298.15K	-147.947909
Nuclear repulsion energy	60.141601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3440	43.61
2	A'	2591	2344	131.49
3	A'	1824	1650	56.35
4	A'	1151	1041	5.77
5	A'	701	634	249.81
6	A'	547	495	69.60
7	A"	3900	3527	56.90
8	A"	1336	1208	0.18
9	A"	472	426	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.227	0.000
N2	-0.065	1.357	0.000
N3	0.123	-1.108	0.000
H4	-0.203	-1.551	0.830
H5	-0.203	-1.551	-0.830

	C1	N2	N3	H4	H5
C1		1.1316	1.3407	1.9721	1.9721
N2	1.1316		2.4719	3.0264	3.0264
N3	1.3407	2.4719		0.9949	0.9949
H4	1.9721	3.0264	0.9949		1.6593
H5	1.9721	3.0264	0.9949	1.6593

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/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	-147.943666
Energy at 298.15K
HF Energy	-147.943666
Nuclear repulsion energy	60.315202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3865	3496	72.77
2	A₁	2578	2332	173.91
3	A₁	1792	1621	61.68
4	A₁	1193	1079	13.09
5	B₁	606	548	5.55
6	B₁	485i	439i	372.11
7	B₂	3992	3611	95.17
8	B₂	1260	1139	3.93
9	B₂	466	421	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.226
N2	0.000	1.360
N3	0.000	-1.097
H4	0.854	-1.597
H5	-0.854	-1.597

	C1	N2	N3	H4	H5
C1		1.1335	1.3235	2.0131	2.0131
N2	1.1335		2.4569	3.0773	3.0773
N3	1.3235	2.4569		0.9894	0.9894
H4	2.0131	3.0773	0.9894		1.7080
H5	2.0131	3.0773	0.9894	1.7080

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.389		C1	N3	H5	114.389
N2	C1	N3	178.034		H4	N3	H5	113.005

Number	Element	Mulliken
1	C	0.443
2	N	-0.374
3	N	-0.853
4	H	0.392
5	H	0.392

	x	y	z	Total
	-1.033	-4.514	0.000	4.631
CHELPG
AIM
ESP

	x	y	z
x	1.762	-0.068	0.000
y	-0.068	4.457	0.000
z	0.000	0.000	2.139

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)