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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	-147.936456
Energy at 298.15K	-147.938886
Nuclear repulsion energy	59.859566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3428	51.90
2	A'	2577	2346	147.72
3	A'	1752	1596	41.54
4	A'	1145	1043	6.68
5	A'	687	625	191.01
6	A'	536	489	51.56
7	A"	3869	3523	73.12
8	A"	1306	1189	0.01
9	A"	462	421	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.226	0.000
N2	-0.063	1.363	0.000
N3	0.124	-1.114	0.000
H4	-0.214	-1.551	0.833
H5	-0.214	-1.551	-0.833

	C1	N2	N3	H4	H5
C1		1.1390	1.3452	1.9741	1.9741
N2	1.1390		2.4838	3.0346	3.0346
N3	1.3452	2.4838		0.9999	0.9999
H4	1.9741	3.0346	0.9999		1.6664
H5	1.9741	3.0346	0.9999	1.6664

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/aug-cc-pVDZ

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	-147.934646
Energy at 298.15K
HF Energy	-147.934646
Nuclear repulsion energy	60.042313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3833	3490	83.94
2	A₁	2562	2333	197.10
3	A₁	1744	1588	48.32
4	A₁	1187	1081	14.01
5	B₁	592	539	3.51
6	B₁	472i	429i	275.42
7	B₂	3971	3616	112.65
8	B₂	1235	1124	1.50
9	B₂	456	416	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.225
N2	0.000	1.366
N3	0.000	-1.102
H4	0.860	-1.600
H5	-0.860	-1.600

	C1	N2	N3	H4	H5
C1		1.1408	1.3275	2.0174	2.0174
N2	1.1408		2.4684	3.0880	3.0880
N3	1.3275	2.4684		0.9932	0.9932
H4	2.0174	3.0880	0.9932		1.7193
H5	2.0174	3.0880	0.9932	1.7193

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.844		C1	N3	H5	113.844
N2	C1	N3	177.868		H4	N3	H5	112.877

Number	Element	Mulliken
1	C	0.212
2	N	-0.279
3	N	-0.086
4	H	0.077
5	H	0.077

	x	y	z	Total
	-0.910	-4.557	0.000	4.647
CHELPG
AIM
ESP

	x	y	z
x	2.800	-0.081	0.000
y	-0.081	5.115	0.000
z	0.000	0.000	2.926

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)