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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	-148.622815
Energy at 298.15K	-148.625002
Nuclear repulsion energy	58.699816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3443	39.06
2	A'	2274	2248	110.65
3	A'	1582	1564	48.96
4	A'	1079	1067	10.06
5	A'	529	523	179.98
6	A'	472	466	77.44
7	A"	3586	3545	67.15
8	A"	1146	1133	0.30
9	A"	390	385	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.217	0.000
N2	0.003	1.397	0.000
N3	0.070	-1.129	0.000
H4	-0.254	-1.586	0.853
H5	-0.254	-1.586	-0.853

	C1	N2	N3	H4	H5
C1		1.1799	1.3480	2.0103	2.0103
N2	1.1799		2.5269	3.1127	3.1127
N3	1.3480	2.5269		1.0199	1.0199
H4	2.0103	3.1127	1.0199		1.7052
H5	2.0103	3.1127	1.0199	1.7052

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBE/6-31+G**

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	-148.621906
Energy at 298.15K
HF Energy	-148.621906
Nuclear repulsion energy	58.823377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3548	3507	64.35
2	A₁	2277	2251	136.82
3	A₁	1567	1549	53.31
4	A₁	1109	1096	12.81
5	B₁	500	494	0.33
6	B₁	373i	369i	285.66
7	B₂	3667	3625	98.68
8	B₂	1094	1082	4.04
9	B₂	387	383	0.72

	C1	N2	N3	H4	H5
C1		1.1811	1.3352	2.0469	2.0469
N2	1.1811		2.5164	3.1557	3.1557
N3	1.3352	2.5164		1.0143	1.0143
H4	2.0469	3.1557	1.0143		1.7465
H5	2.0469	3.1557	1.0143	1.7465

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.507		C1	N3	H5	115.507
N2	C1	N3	176.901		H4	N3	H5	113.440

Number	Element	Mulliken
1	C	0.421
2	N	-0.435
3	N	-0.648
4	H	0.331
5	H	0.331

	x	y	z	Total
	-1.054	-4.573	0.000	4.693
CHELPG
AIM
ESP

	x	y	z
x	2.541	-0.006	0.000
y	-0.006	5.881	0.000
z	0.000	0.000	2.607

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBE/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)