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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	-146.667540
Energy at 298.15K	-146.669609
Nuclear repulsion energy	56.609030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3143	5.58
2	A'	2293	2095	3.28
3	A'	1730	1581	15.57
4	A'	1040	950	8.39
5	A'	650	594	164.32
6	A'	429	392	11.78
7	A"	3620	3307	2.62
8	A"	1271	1162	1.21
9	A"	374	342	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.226	0.000
N2	0.148	1.433	0.000
N3	0.003	-1.188	0.000
H4	-0.528	-1.538	0.853
H5	-0.528	-1.538	-0.853

	C1	N2	N3	H4	H5
C1		1.2168	1.4135	2.0291	2.0291
N2	1.2168		2.6252	3.1645	3.1645
N3	1.4135	2.6252		1.0642	1.0642
H4	2.0291	3.1645	1.0642		1.7065
H5	2.0291	3.1645	1.0642	1.7065

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBE/STO-3G

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	-146.663755
Energy at 298.15K
HF Energy	-146.663755
Nuclear repulsion energy	57.205126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3641	3326	47.90
2	A₁	2324	2123	17.68
3	A₁	1660	1516	28.74
4	A₁	1100	1005	7.16
5	B₁	456	417	0.10
6	B₁	455i	415i	307.29
7	B₂	3829	3498	27.27
8	B₂	1131	1033	2.63
9	B₂	376	343	0.78

Atom	y (Å)	z (Å)
C1	0.000	0.221
N2	0.000	1.440
N3	0.000	-1.148
H4	0.893	-1.685
H5	-0.893	-1.685

	C1	N2	N3	H4	H5
C1		1.2189	1.3683	2.1042	2.1042
N2	1.2189		2.5872	3.2493	3.2493
N3	1.3683	2.5872		1.0419	1.0419
H4	2.1042	3.2493	1.0419		1.7856
H5	2.1042	3.2493	1.0419	1.7856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	109.148		C1	N3	H5	109.148
N2	C1	N3	172.891		H4	N3	H5	106.607

Number	Element	Mulliken
1	C	0.098
2	N	-0.191
3	N	-0.338
4	H	0.215
5	H	0.215

	x	y	z	Total
	-1.841	-3.116	0.000	3.619
CHELPG
AIM
ESP

	x	y	z
x	0.702	0.447	0.000
y	0.447	3.347	0.000
z	0.000	0.000	1.228

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)