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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	-148.747118
Energy at 298.15K	-148.749335
HF Energy	-148.747118
Nuclear repulsion energy	59.166322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3443	34.68
2	A'	2288	2256	99.47
3	A'	1609	1586	47.25
4	A'	1077	1061	9.58
5	A'	539	531	149.72
6	A'	476	469	106.05
7	A"	3587	3535	53.41
8	A"	1171	1154	0.37
9	A"	399	394	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.011	1.385	0.000
N3	0.079	-1.121	0.000
H4	-0.235	-1.579	0.847
H5	-0.235	-1.579	-0.847

	C1	N2	N3	H4	H5
C1		1.1662	1.3416	2.0006	2.0006
N2	1.1662		2.5070	3.0900	3.0900
N3	1.3416	2.5070		1.0128	1.0128
H4	2.0006	3.0900	1.0128		1.6943
H5	2.0006	3.0900	1.0128	1.6943

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B97D3/TZVP

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	-148.746218
Energy at 298.15K
HF Energy	-148.746218
Nuclear repulsion energy	59.293214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3556	3505	55.00
2	A₁	2291	2258	122.32
3	A₁	1592	1569	52.15
4	A₁	1106	1090	13.17
5	B₁	514	507	0.02
6	B₁	375i	369i	282.87
7	B₂	3668	3616	84.06
8	B₂	1118	1102	3.12
9	B₂	398	392	0.49

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.386
N3	0.000	-1.110
H4	0.867	-1.623
H5	-0.867	-1.623

	C1	N2	N3	H4	H5
C1		1.1674	1.3290	2.0356	2.0356
N2	1.1674		2.4964	3.1315	3.1315
N3	1.3290	2.4964		1.0074	1.0074
H4	2.0356	3.1315	1.0074		1.7345
H5	2.0356	3.1315	1.0074	1.7345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.664		C1	N3	H5	115.664
N2	C1	N3	177.201		H4	N3	H5	113.537

Number	Element	Mulliken
1	C	0.038
2	N	-0.177
3	N	-0.378
4	H	0.258
5	H	0.258

	x	y	z	Total
	-0.985	-4.531	0.000	4.637
CHELPG
AIM
ESP

	x	y	z
x	2.236	-0.008	0.000
y	-0.008	5.518	0.000
z	0.000	0.000	2.472

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)