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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	-148.034704
Energy at 298.15K	-148.036862
Nuclear repulsion energy	59.542106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3450	53.79
2	A'	2326	2304	122.32
3	A'	1546	1532	48.44
4	A'	1122	1112	9.81
5	A'	520	515	16.04
6	A'	417	413	206.40
7	A"	3577	3544	89.19
8	A"	1121	1110	0.60
9	A"	404	400	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.215	0.000
N2	-0.007	1.376	0.000
N3	0.065	-1.107	0.000
H4	-0.204	-1.585	0.857
H5	-0.204	-1.585	-0.857

	C1	N2	N3	H4	H5
C1		1.1607	1.3236	2.0038	2.0038
N2	1.1607		2.4837	3.0883	3.0883
N3	1.3236	2.4837		1.0171	1.0171
H4	2.0038	3.0883	1.0171		1.7134
H5	2.0038	3.0883	1.0171	1.7134

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: LSDA/aug-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	-148.034280
Energy at 298.15K
HF Energy	-148.034280
Nuclear repulsion energy	59.615043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3523	3490	71.50
2	A₁	2327	2305	139.65
3	A₁	1536	1521	54.32
4	A₁	1140	1129	10.24
5	B₁	520	515	0.09
6	B₁	310i	307i	226.47
7	B₂	3632	3597	109.15
8	B₂	1083	1073	2.38
9	B₂	401	397	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.216
N2	0.000	1.377
N3	0.000	-1.100
H4	0.872	-1.616
H5	-0.872	-1.616

	C1	N2	N3	H4	H5
C1		1.1616	1.3156	2.0287	2.0287
N2	1.1616		2.4773	3.1178	3.1178
N3	1.3156	2.4773		1.0132	1.0132
H4	2.0287	3.1178	1.0132		1.7439
H5	2.0287	3.1178	1.0132	1.7439

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	117.154		C1	N3	H5	117.154
N2	C1	N3	177.518		H4	N3	H5	114.776

Number	Element	Mulliken
1	C	0.139
2	N	-0.355
3	N	-0.055
4	H	0.135
5	H	0.135

	x	y	z	Total
	-0.774	-4.728	0.000	4.791
CHELPG
AIM
ESP

	x	y	z
x	3.167	0.001	0.000
y	0.001	5.983	0.000
z	0.000	0.000	3.265

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)