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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	-148.031654
Energy at 298.15K	-148.033831
Nuclear repulsion energy	59.539275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3447	54.63
2	A'	2333	2307	110.53
3	A'	1547	1530	50.63
4	A'	1123	1111	8.66
5	A'	525	519	25.43
6	A'	431	426	212.40
7	A"	3579	3540	85.02
8	A"	1125	1113	0.91
9	A"	406	402	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.215	0.000
N2	-0.012	1.375	0.000
N3	0.071	-1.107	0.000
H4	-0.206	-1.582	0.856
H5	-0.206	-1.582	-0.856

	C1	N2	N3	H4	H5
C1		1.1610	1.3238	2.0006	2.0006
N2	1.1610		2.4843	3.0850	3.0850
N3	1.3238	2.4843		1.0170	1.0170
H4	2.0006	3.0850	1.0170		1.7111
H5	2.0006	3.0850	1.0170	1.7111

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: LSDA/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	-148.031156
Energy at 298.15K
HF Energy	-148.031156
Nuclear repulsion energy	59.618620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3530	3491	73.19
2	A₁	2334	2309	126.29
3	A₁	1536	1519	57.67
4	A₁	1142	1129	8.98
5	B₁	524	518	0.19
6	B₁	323i	319i	240.53
7	B₂	3639	3599	108.46
8	B₂	1085	1073	3.15
9	B₂	403	399	0.20

	C1	N2	N3	H4	H5
C1		1.1620	1.3153	2.0276	2.0276
N2	1.1620		2.4773	3.1170	3.1170
N3	1.3153	2.4773		1.0128	1.0128
H4	2.0276	3.1170	1.0128		1.7438
H5	2.0276	3.1170	1.0128	1.7438

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	116.841		C1	N3	H5	116.841
N2	C1	N3	177.526		H4	N3	H5	114.553

Number	Element	Mulliken
1	C	-0.074
2	N	-0.103
3	N	-0.201
4	H	0.189
5	H	0.189

	x	y	z	Total
	-0.809	-4.719	0.000	4.788
CHELPG
AIM
ESP

	x	y	z
x	2.376	0.009	0.000
y	0.009	5.357	0.000
z	0.000	0.000	2.681

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)