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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	-147.963333
Energy at 298.15K	-147.965511
Nuclear repulsion energy	59.114403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3423	50.23
2	A'	2342	2298	94.44
3	A'	1586	1556	57.08
4	A'	1128	1107	6.46
5	A'	524	514	78.60
6	A'	451	443	227.48
7	A"	3584	3517	72.37
8	A"	1140	1118	2.06
9	A"	405	397	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.213	0.000
N2	-0.023	1.386	0.000
N3	0.082	-1.115	0.000
H4	-0.205	-1.590	0.857
H5	-0.205	-1.590	-0.857

	C1	N2	N3	H4	H5
C1		1.1732	1.3312	2.0072	2.0072
N2	1.1732		2.5038	3.1027	3.1027
N3	1.3312	2.5038		1.0208	1.0208
H4	2.0072	3.1027	1.0208		1.7132
H5	2.0072	3.1027	1.0208	1.7132

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: LSDA/6-31G*

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	-147.962699
Energy at 298.15K
HF Energy	-147.962699
Nuclear repulsion energy	59.192971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3542	3476	72.69
2	A₁	2344	2301	109.76
3	A₁	1571	1542	65.01
4	A₁	1151	1129	6.34
5	B₁	520	510	0.85
6	B₁	344i	337i	335.85
7	B₂	3647	3579	98.07
8	B₂	1096	1075	6.91
9	B₂	402	395	0.41

Atom	y (Å)	z (Å)
C1	0.000	0.214
N2	0.000	1.389
N3	0.000	-1.108
H4	0.874	-1.627
H5	-0.874	-1.627

	C1	N2	N3	H4	H5
C1		1.1744	1.3218	2.0380	2.0380
N2	1.1744		2.4962	3.1396	3.1396
N3	1.3218	2.4962		1.0165	1.0165
H4	2.0380	3.1396	1.0165		1.7477
H5	2.0380	3.1396	1.0165	1.7477

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	116.554		C1	N3	H5	116.554
N2	C1	N3	177.607		H4	N3	H5	114.105

Number	Element	Mulliken
1	C	0.421
2	N	-0.414
3	N	-0.776
4	H	0.385
5	H	0.385

	x	y	z	Total
	-0.971	-4.611	0.000	4.712
CHELPG
AIM
ESP

	x	y	z
x	1.584	-0.005	0.000
y	-0.005	4.952	0.000
z	0.000	0.000	2.111

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: LSDA/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)