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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	-148.377761
Energy at 298.15K	-148.380049
Nuclear repulsion energy	58.939986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3420	34.38
2	A'	2399	2250	61.80
3	A'	1692	1587	43.91
4	A'	1092	1024	5.66
5	A'	684	641	258.56
6	A'	461	432	21.29
7	A"	3753	3519	45.86
8	A"	1240	1163	0.00
9	A"	397	373	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
N2	-0.042	1.388	0.000
N3	0.115	-1.132	0.000
H4	-0.256	-1.560	0.835
H5	-0.256	-1.560	-0.835

	C1	N2	N3	H4	H5
C1		1.1668	1.3592	1.9844	1.9844
N2	1.1668		2.5253	3.0714	3.0714
N3	1.3592	2.5253		1.0089	1.0089
H4	1.9844	3.0714	1.0089		1.6700
H5	1.9844	3.0714	1.0089	1.6700

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCD/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	-148.375402
Energy at 298.15K
HF Energy	-147.913094
Nuclear repulsion energy	59.168090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3748	3514	76.60
2	A₁	2406	2256	104.39
3	A₁	1677	1573	55.35
4	A₁	1139	1068	13.88
5	B₁	498	467	0.73
6	B₁	503i	472i	345.48
7	B₂	3878	3636	93.41
8	B₂	1165	1092	4.17
9	B₂	399	374	0.01

	C1	N2	N3	H4	H5
C1		1.1684	1.3383	2.0353	2.0353
N2	1.1684		2.5067	3.1327	3.1327
N3	1.3383	2.5067		1.0006	1.0006
H4	2.0353	3.1327	1.0006		1.7282
H5	2.0353	3.1327	1.0006	1.7282

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.028		C1	N3	H5	113.028
N2	C1	N3	177.210		H4	N3	H5	111.717

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.277		C1	N3	H5	120.277
N2	C1	N3	180.000		H4	N3	H5	119.446

All results from a given calculation for NH2CN (cyanamide)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)