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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	-148.606899
Energy at 298.15K	-148.609181
HF Energy	-148.606899
Nuclear repulsion energy	59.235982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3410	43.61
2	A'	2400	2281	98.53
3	A'	1667	1584	50.41
4	A'	1122	1067	6.62
5	A'	601	571	238.12
6	A'	493	469	61.66
7	A"	3687	3504	61.54
8	A"	1212	1152	0.55
9	A"	416	396	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.038	1.382	0.000
N3	0.103	-1.120	0.000
H4	-0.227	-1.571	0.843
H5	-0.227	-1.571	-0.843

	C1	N2	N3	H4	H5
C1		1.1643	1.3418	1.9910	1.9910
N2	1.1643		2.5054	3.0767	3.0767
N3	1.3418	2.5054		1.0119	1.0119
H4	1.9910	3.0767	1.0119		1.6862
H5	1.9910	3.0767	1.0119	1.6862

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBE1PBE/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	-148.605531
Energy at 298.15K
HF Energy	-148.605531
Nuclear repulsion energy	59.376330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3661	3479	73.20
2	A₁	2399	2280	125.82
3	A₁	1645	1563	59.96
4	A₁	1159	1101	9.74
5	B₁	534	508	1.24
6	B₁	432i	410i	346.25
7	B₂	3776	3588	97.05
8	B₂	1149	1091	5.41
9	B₂	413	393	0.10

	C1	N2	N3	H4	H5
C1		1.1660	1.3268	2.0325	2.0325
N2	1.1660		2.4928	3.1271	3.1271
N3	1.3268	2.4928		1.0062	1.0062
H4	2.0325	3.1271	1.0062		1.7324
H5	2.0325	3.1271	1.0062	1.7324

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.818		C1	N3	H5	114.818
N2	C1	N3	177.471		H4	N3	H5	112.856

Number	Element	Mulliken
1	C	0.482
2	N	-0.450
3	N	-0.804
4	H	0.386
5	H	0.386

	x	y	z	Total
	-1.086	-4.424	0.000	4.556
CHELPG
AIM
ESP

	x	y	z
x	1.596	-0.029	0.000
y	-0.029	4.783	0.000
z	0.000	0.000	2.077

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)