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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	-148.787012
Energy at 298.15K	-148.789262
Nuclear repulsion energy	59.114326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3419	36.37
2	A'	2366	2273	92.29
3	A'	1636	1571	44.36
4	A'	1101	1057	6.59
5	A'	577	554	215.31
6	A'	480	462	62.64
7	A"	3660	3516	53.06
8	A"	1192	1145	0.35
9	A"	407	391	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
N2	-0.035	1.385	0.000
N3	0.100	-1.123	0.000
H4	-0.228	-1.575	0.845
H5	-0.228	-1.575	-0.845

	C1	N2	N3	H4	H5
C1		1.1660	1.3459	1.9959	1.9959
N2	1.1660		2.5113	3.0837	3.0837
N3	1.3459	2.5113		1.0124	1.0124
H4	1.9959	3.0837	1.0124		1.6893
H5	1.9959	3.0837	1.0124	1.6893

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3LYP/6-31G**

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	-148.785774
Energy at 298.15K
HF Energy	-148.785774
Nuclear repulsion energy	59.256289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3630	3488	63.06
2	A₁	2366	2273	117.56
3	A₁	1619	1556	53.64
4	A₁	1135	1090	9.92
5	B₁	520	499	0.98
6	B₁	416i	399i	314.55
7	B₂	3751	3604	86.64
8	B₂	1131	1086	4.29
9	B₂	404	388	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.387
N3	0.000	-1.112
H4	0.867	-1.622
H5	-0.867	-1.622

	C1	N2	N3	H4	H5
C1		1.1675	1.3315	2.0358	2.0358
N2	1.1675		2.4990	3.1318	3.1318
N3	1.3315	2.4990		1.0063	1.0063
H4	2.0358	3.1318	1.0063		1.7347
H5	2.0358	3.1318	1.0063	1.7347

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.895		C1	N3	H5	114.895
N2	C1	N3	177.453		H4	N3	H5	113.088

Number	Element	Mulliken
1	C	0.480
2	N	-0.448
3	N	-0.636
4	H	0.302
5	H	0.302

	x	y	z	Total
	-1.032	-4.395	0.000	4.515
CHELPG
AIM
ESP

	x	y	z
x	1.609	-0.009	0.000
y	-0.009	4.827	0.000
z	0.000	0.000	2.124

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)