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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	-148.737630
Energy at 298.15K	-148.739938
Nuclear repulsion energy	59.446142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3436	42.11
2	A'	2387	2286	96.79
3	A'	1624	1555	39.37
4	A'	1110	1063	7.04
5	A'	598	573	157.59
6	A'	503	482	79.10
7	A"	3685	3529	61.42
8	A"	1187	1137	0.22
9	A"	432	413	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.036	1.376	0.000
N3	0.102	-1.117	0.000
H4	-0.233	-1.564	0.840
H5	-0.233	-1.564	-0.840

	C1	N2	N3	H4	H5
C1		1.1585	1.3389	1.9842	1.9842
N2	1.1585		2.4968	3.0645	3.0645
N3	1.3389	2.4968		1.0088	1.0088
H4	1.9842	3.0645	1.0088		1.6794
H5	1.9842	3.0645	1.0088	1.6794

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B1B95/6-31G(2df,p)

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	-148.733580
Energy at 298.15K
HF Energy	-148.733580
Nuclear repulsion energy	59.669970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3674	3519	71.08
2	A₁	2399	2298	126.20
3	A₁	1615	1547	48.91
4	A₁	1150	1101	10.68
5	B₁	554	530	1.26
6	B₁	424i	406i	254.51
7	B₂	3795	3635	95.66
8	B₂	1130	1082	3.07
9	B₂	429	410	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.377
N3	0.000	-1.104
H4	0.862	-1.612
H5	-0.862	-1.612

	C1	N2	N3	H4	H5
C1		1.1585	1.3225	2.0238	2.0238
N2	1.1585		2.4810	3.1113	3.1113
N3	1.3225	2.4810		1.0009	1.0009
H4	2.0238	3.1113	1.0009		1.7242
H5	2.0238	3.1113	1.0009	1.7242

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.652		C1	N3	H5	114.652
N2	C1	N3	177.389		H4	N3	H5	112.690

Number	Element	Mulliken
1	C	0.330
2	N	-0.312
3	N	-0.614
4	H	0.298
5	H	0.298

	x	y	z	Total
	-0.930	-4.377	0.000	4.474
CHELPG
AIM
ESP

	x	y	z
x	2.010	-0.006	0.000
y	-0.006	4.861	0.000
z	0.000	0.000	2.391

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)