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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	-148.674523
Energy at 298.15K	-148.676750
HF Energy	-148.674523
Nuclear repulsion energy	59.049524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3426	33.04
2	A'	2274	2247	92.07
3	A'	1576	1556	38.34
4	A'	1076	1063	8.57
5	A'	556	549	158.80
6	A'	481	475	61.85
7	A"	3558	3515	55.72
8	A"	1156	1142	0.05
9	A"	400	395	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	0.002	1.385	0.000
N3	0.072	-1.123	0.000
H4	-0.260	-1.577	0.848
H5	-0.260	-1.577	-0.848

	C1	N2	N3	H4	H5
C1		1.1639	1.3462	2.0050	2.0050
N2	1.1639		2.5092	3.0923	3.0923
N3	1.3462	2.5092		1.0173	1.0173
H4	2.0050	3.0923	1.0173		1.6953
H5	2.0050	3.0923	1.0173	1.6953

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBE/Def2TZVPP

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	-148.673314
Energy at 298.15K
HF Energy	-148.673314
Nuclear repulsion energy	59.188958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3536	3493	55.74
2	A₁	2277	2250	117.38
3	A₁	1561	1542	45.98
4	A₁	1107	1094	12.07
5	B₁	512	506	0.06
6	B₁	405i	400i	231.16
7	B₂	3646	3602	85.56
8	B₂	1098	1085	1.85
9	B₂	397	392	0.29

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.387
N3	0.000	-1.111
H4	0.870	-1.625
H5	-0.870	-1.625

	C1	N2	N3	H4	H5
C1		1.1667	1.3309	2.0393	2.0393
N2	1.1667		2.4976	3.1343	3.1343
N3	1.3309	2.4976		1.0103	1.0103
H4	2.0393	3.1343	1.0103		1.7400
H5	2.0393	3.1343	1.0103	1.7400

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.348		C1	N3	H5	115.348
N2	C1	N3	176.827		H4	N3	H5	112.855

Number	Element	Mulliken
1	C	-0.119
2	N	-0.019
3	N	-0.267
4	H	0.203
5	H	0.203

	x	y	z	Total
	-0.969	-4.505	0.000	4.608
CHELPG
AIM
ESP

	x	y	z
x	2.574	0.021	0.000
y	0.021	5.625	0.000
z	0.000	0.000	2.809

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)