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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	-148.701431
Energy at 298.15K	-148.696862
HF Energy	-148.780062
Nuclear repulsion energy	59.067429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3397	33.75
2	A'	2366	2272	89.83
3	A'	1663	1597	45.16
4	A'	1098	1054	6.02
5	A'	610	585	246.39
6	A'	486	467	39.68
7	A"	3630	3486	47.60
8	A"	1211	1163	0.31
9	A"	407	391	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.220	0.000
N2	-0.028	1.386	0.000
N3	0.098	-1.125	0.000
H4	-0.243	-1.574	0.843
H5	-0.243	-1.574	-0.843

	C1	N2	N3	H4	H5
C1		1.1660	1.3482	1.9968	1.9968
N2	1.1660		2.5134	3.0845	3.0845
N3	1.3482	2.5134		1.0143	1.0143
H4	1.9968	3.0845	1.0143		1.6863
H5	1.9968	3.0845	1.0143	1.6863

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: G3B3

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	-148.700695
Energy at 298.15K	-148.696320
HF Energy	-148.778554
Nuclear repulsion energy	59.214601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3617	3473	62.05
2	A₁	2365	2271	117.69
3	A₁	1640	1575	54.70
4	A₁	1136	1091	10.08
5	B₁	523	502	1.01
6	B₁	444i	426i	334.26
7	B₂	3726	3578	81.68
8	B₂	1143	1098	4.64
9	B₂	404	388	0.07

	C1	N2	N3	H4	H5
C1		1.1676	1.3324	2.0396	2.0396
N2	1.1676		2.5001	3.1360	3.1360
N3	1.3324	2.5001		1.0080	1.0080
H4	2.0396	3.1360	1.0080		1.7347
H5	2.0396	3.1360	1.0080	1.7347

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.058		C1	N3	H5	115.058
N2	C1	N3	177.294		H4	N3	H5	112.737

Number	Element	Mulliken
1	C	0.471
2	N	-0.447
3	N	-0.753
4	H	0.365
5	H	0.365

	x	y	z	Total
	-1.118	-4.361	0.000	4.502
CHELPG
AIM
ESP

<r²>	39.757
(<r²>)^1/2	6.305

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: G3B3

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)