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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	-147.952111
Energy at 298.15K	-147.954544
Nuclear repulsion energy	60.136608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3429	53.42
2	A'	2592	2355	135.01
3	A'	1775	1613	51.45
4	A'	1152	1046	6.80
5	A'	681	619	214.66
6	A'	539	490	75.00
7	A"	3874	3520	71.39
8	A"	1312	1192	0.07
9	A"	469	426	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.227	0.000
N2	-0.067	1.356	0.000
N3	0.123	-1.108	0.000
H4	-0.199	-1.550	0.833
H5	-0.199	-1.550	-0.833

	C1	N2	N3	H4	H5
C1		1.1315	1.3401	1.9725	1.9725
N2	1.1315		2.4713	3.0263	3.0263
N3	1.3401	2.4713		0.9968	0.9968
H4	1.9725	3.0263	0.9968		1.6660
H5	1.9725	3.0263	0.9968	1.6660

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/6-311G**

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	-147.950492
Energy at 298.15K
HF Energy	-147.950492
Nuclear repulsion energy	60.304949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3838	3486	84.09
2	A₁	2579	2343	174.63
3	A₁	1754	1594	59.77
4	A₁	1191	1082	13.44
5	B₁	601	546	5.47
6	B₁	466i	424i	327.86
7	B₂	3967	3604	114.50
8	B₂	1242	1129	3.05
9	B₂	464	421	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.226
N2	0.000	1.359
N3	0.000	-1.098
H4	0.857	-1.595
H5	-0.857	-1.595

	C1	N2	N3	H4	H5
C1		1.1333	1.3236	2.0126	2.0126
N2	1.1333		2.4569	3.0762	3.0762
N3	1.3236	2.4569		0.9909	0.9909
H4	2.0126	3.0762	0.9909		1.7140
H5	2.0126	3.0762	0.9909	1.7140

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.342		C1	N3	H5	114.342
N2	C1	N3	178.090		H4	N3	H5	113.376

Number	Element	Mulliken
1	C	0.358
2	N	-0.375
3	N	-0.488
4	H	0.252
5	H	0.252

	x	y	z	Total
	-0.953	-4.522	0.000	4.621
CHELPG
AIM
ESP

	x	y	z
x	1.809	-0.073	0.000
y	-0.073	4.497	0.000
z	0.000	0.000	2.175

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)