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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	-148.462080
Energy at 298.15K	-148.464412
Nuclear repulsion energy	59.127928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3418	41.14
2	A'	2363	2239	65.47
3	A'	1665	1577	38.26
4	A'	1081	1024	5.57
5	A'	685	649	213.38
6	A'	495	469	25.60
7	A"	3705	3510	55.08
8	A"	1227	1163	0.00
9	A"	413	391	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.221	0.000
N2	-0.047	1.382	0.000
N3	0.120	-1.128	0.000
H4	-0.255	-1.556	0.834
H5	-0.255	-1.556	-0.834

	C1	N2	N3	H4	H5
C1		1.1623	1.3540	1.9791	1.9791
N2	1.1623		2.5155	3.0611	3.0611
N3	1.3540	2.5155		1.0097	1.0097
H4	1.9791	3.0611	1.0097		1.6676
H5	1.9791	3.0611	1.0097	1.6676

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD/6-31G(2df,p)

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	-148.459671
Energy at 298.15K
HF Energy	-147.924660
Nuclear repulsion energy	59.373468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3707	3512	81.26
2	A₁	2364	2240	101.86
3	A₁	1642	1556	47.82
4	A₁	1128	1068	13.11
5	B₁	534	506	1.09
6	B₁	501i	475i	274.01
7	B₂	3832	3631	99.24
8	B₂	1148	1087	2.53
9	B₂	407	386	0.01

	C1	N2	N3	H4	H5
C1		1.1641	1.3322	2.0303	2.0303
N2	1.1641		2.4963	3.1233	3.1233
N3	1.3322	2.4963		1.0006	1.0006
H4	2.0303	3.1233	1.0006		1.7274
H5	2.0303	3.1233	1.0006	1.7274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.902		C1	N3	H5	112.902
N2	C1	N3	177.237		H4	N3	H5	111.333

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.328		C1	N3	H5	120.328
N2	C1	N3	180.000		H4	N3	H5	119.345

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)