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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	-148.745438
Energy at 298.15K	-148.747701
Nuclear repulsion energy	59.313697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3437	45.70
2	A'	2400	2284	101.71
3	A'	1643	1563	49.55
4	A'	1123	1069	7.12
5	A'	572	545	196.31
6	A'	486	462	94.57
7	A"	3720	3539	66.63
8	A"	1196	1138	0.62
9	A"	416	396	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.031	1.381	0.000
N3	0.095	-1.118	0.000
H4	-0.224	-1.571	0.844
H5	-0.224	-1.571	-0.844

	C1	N2	N3	H4	H5
C1		1.1634	1.3395	1.9899	1.9899
N2	1.1634		2.5023	3.0755	3.0755
N3	1.3395	2.5023		1.0091	1.0091
H4	1.9899	3.0755	1.0091		1.6877
H5	1.9899	3.0755	1.0091	1.6877

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: mPW1PW91/6-31G**

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	-148.744369
Energy at 298.15K
HF Energy	-148.744369
Nuclear repulsion energy	59.441826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3679	3500	72.62
2	A₁	2400	2283	126.38
3	A₁	1627	1548	58.65
4	A₁	1155	1099	9.65
5	B₁	531	505	1.29
6	B₁	401i	381i	326.09
7	B₂	3805	3620	101.40
8	B₂	1139	1084	5.03
9	B₂	413	393	0.09

	C1	N2	N3	H4	H5
C1		1.1649	1.3262	2.0278	2.0278
N2	1.1649		2.4911	3.1210	3.1210
N3	1.3262	2.4911		1.0034	1.0034
H4	2.0278	3.1210	1.0034		1.7312
H5	2.0278	3.1210	1.0034	1.7312

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.112		C1	N3	H5	115.112
N2	C1	N3	177.464		H4	N3	H5	113.494

Number	Element	Mulliken
1	C	0.506
2	N	-0.463
3	N	-0.686
4	H	0.321
5	H	0.321

	x	y	z	Total
	-1.034	-4.455	0.000	4.573
CHELPG
AIM
ESP

	x	y	z
x	1.607	-0.012	0.000
y	-0.012	4.799	0.000
z	0.000	0.000	2.094

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)