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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	-148.525718
Energy at 298.15K	-148.528037
Nuclear repulsion energy	59.215530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3428	38.12
2	A'	2351	2247	73.61
3	A'	1661	1587	36.32
4	A'	1077	1029	7.06
5	A'	677	647	201.25
6	A'	486	464	23.20
7	A"	3682	3518	53.11
8	A"	1232	1177	0.14
9	A"	404	386	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
N2	-0.039	1.380	0.000
N3	0.114	-1.127	0.000
H4	-0.262	-1.552	0.833
H5	-0.262	-1.552	-0.833

	C1	N2	N3	H4	H5
C1		1.1590	1.3541	1.9770	1.9770
N2	1.1590		2.5124	3.0562	3.0562
N3	1.3541	2.5124		1.0077	1.0077
H4	1.9770	3.0562	1.0077		1.6666
H5	1.9770	3.0562	1.0077	1.6666

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD/cc-pVTZ

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	-148.523382
Energy at 298.15K
HF Energy	-147.965349
Nuclear repulsion energy	59.449142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3682	3518	74.43
2	A₁	2350	2245	113.21
3	A₁	1643	1570	45.48
4	A₁	1122	1072	15.71
5	B₁	521	498	0.31
6	B₁	496i	474i	256.35
7	B₂	3807	3638	95.89
8	B₂	1151	1100	1.41
9	B₂	399	381	0.00

	C1	N2	N3	H4	H5
C1		1.1608	1.3329	2.0281	2.0281
N2	1.1608		2.4937	3.1178	3.1178
N3	1.3329	2.4937		0.9990	0.9990
H4	2.0281	3.1178	0.9990		1.7273
H5	2.0281	3.1178	0.9990	1.7273

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.843		C1	N3	H5	112.843
N2	C1	N3	177.112		H4	N3	H5	111.579

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.173		C1	N3	H5	120.173
N2	C1	N3	180.000		H4	N3	H5	119.654

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)