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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	-148.845467
Energy at 298.15K	-148.847749
Nuclear repulsion energy	59.471537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3427	38.70
2	A'	2356	2278	105.40
3	A'	1634	1579	40.61
4	A'	1093	1057	8.64
5	A'	582	562	170.56
6	A'	494	477	63.22
7	A"	3635	3514	59.23
8	A"	1200	1160	0.11
9	A"	414	400	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.022	1.376	0.000
N3	0.089	-1.117	0.000
H4	-0.236	-1.568	0.842
H5	-0.236	-1.568	-0.842

	C1	N2	N3	H4	H5
C1		1.1549	1.3408	1.9912	1.9912
N2	1.1549		2.4950	3.0691	3.0691
N3	1.3408	2.4950		1.0092	1.0092
H4	1.9912	3.0691	1.0092		1.6843
H5	1.9912	3.0691	1.0092	1.6843

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3LYP/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	-148.844303
Energy at 298.15K
HF Energy	-148.844303
Nuclear repulsion energy	59.622965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3612	3491	62.30
2	A₁	2356	2277	133.15
3	A₁	1617	1563	48.58
4	A₁	1126	1088	13.16
5	B₁	531	513	0.33
6	B₁	415i	401i	243.87
7	B₂	3725	3601	89.72
8	B₂	1140	1102	2.11
9	B₂	410	396	0.03

	C1	N2	N3	H4	H5
C1		1.1563	1.3265	2.0286	2.0286
N2	1.1563		2.4827	3.1138	3.1138
N3	1.3265	2.4827		1.0031	1.0031
H4	2.0286	3.1138	1.0031		1.7290
H5	2.0286	3.1138	1.0031	1.7290

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.119		C1	N3	H5	115.119
N2	C1	N3	177.272		H4	N3	H5	113.125

Number	Element	Mulliken
1	C	-0.049
2	N	-0.103
3	N	-0.207
4	H	0.180
5	H	0.180

	x	y	z	Total
	-0.920	-4.497	0.000	4.590
CHELPG
AIM
ESP

	x	y	z
x	2.350	0.002	0.000
y	0.002	5.174	0.000
z	0.000	0.000	2.647

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)