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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	-148.752368
Energy at 298.15K
HF Energy	-148.752368
Nuclear repulsion energy	59.177164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3480	3480	27.66	160.66	0.09	0.16
2	A'	2278	2278	101.13	73.59	0.16	0.28
3	A'	1603	1603	35.27	9.65	0.52	0.68
4	A'	1068	1068	9.85	11.40	0.06	0.11
5	A'	570	570	167.89	1.55	0.62	0.76
6	A'	483	483	37.73	1.05	0.41	0.58
7	A"	3570	3570	52.94	49.94	0.75	0.86
8	A"	1175	1175	0.00	0.13	0.75	0.86
9	A"	396	396	0.03	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	0.004	1.384	0.000
N3	0.073	-1.123	0.000
H4	-0.269	-1.568	0.843
H5	-0.269	-1.568	-0.843

	C1	N2	N3	H4	H5
C1		1.1646	1.3441	1.9943	1.9943
N2	1.1646		2.5077	3.0820	3.0820
N3	1.3441	2.5077		1.0126	1.0126
H4	1.9943	3.0820	1.0126		1.6854
H5	1.9943	3.0820	1.0126	1.6854

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B97D3/daug-cc-pVTZ

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	-148.751078
Energy at 298.15K
HF Energy	-148.751078
Nuclear repulsion energy	59.334350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3554	3554	50.58	153.65	0.09	0.16
2	A₁	2279	2279	130.67	73.97	0.17	0.29
3	A₁	1586	1586	41.93	10.61	0.54	0.70
4	A₁	1101	1101	14.51	12.59	0.06	0.11
5	B₁	509	509	0.08	0.66	0.75	0.86
6	B₁	417i	417i	219.31	0.05	0.75	0.86
7	B₂	3665	3665	80.81	45.00	0.75	0.86
8	B₂	1112	1112	1.24	0.01	0.75	0.86
9	B₂	393	393	0.13	1.28	0.75	0.86

	C1	N2	N3	H4	H5
C1		1.1660	1.3291	2.0343	2.0343
N2	1.1660		2.4952	3.1290	3.1290
N3	1.3291	2.4952		1.0059	1.0059
H4	2.0343	3.1290	1.0059		1.7323
H5	2.0343	3.1290	1.0059	1.7323

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.879		C1	N3	H5	114.879
N2	C1	N3	176.688		H4	N3	H5	112.656

Number	Element	Mulliken
1	C	-0.080
2	N	-0.731
3	N	0.130
4	H	0.341
5	H	0.341

	x	y	z	Total
	-0.975	-4.464	0.000	4.569
CHELPG
AIM
ESP

	x	y	z
x	3.218	0.027	0.000
y	0.027	5.981	0.000
z	0.000	0.000	3.295

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)