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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	-148.753372
Energy at 298.15K	-148.755607
Nuclear repulsion energy	59.312258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3441	54.10
2	A'	2388	2273	131.41
3	A'	1641	1562	54.38
4	A'	1123	1068	10.16
5	A'	543	517	112.02
6	A'	476	453	167.44
7	A"	3726	3546	82.49
8	A"	1189	1132	0.61
9	A"	412	392	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.015	1.382	0.000
N3	0.078	-1.118	0.000
H4	-0.222	-1.577	0.847
H5	-0.222	-1.577	-0.847

	C1	N2	N3	H4	H5
C1		1.1636	1.3382	1.9970	1.9970
N2	1.1636		2.5012	3.0842	3.0842
N3	1.3382	2.5012		1.0090	1.0090
H4	1.9970	3.0842	1.0090		1.6945
H5	1.9970	3.0842	1.0090	1.6945

All results from a given calculation for NH₂CN (cyanamide)

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

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	-148.752604
Energy at 298.15K
HF Energy	-148.752604
Nuclear repulsion energy	59.418908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3669	3493	79.06
2	A₁	2387	2272	159.03
3	A₁	1625	1547	59.37
4	A₁	1150	1094	13.06
5	B₁	529	503	0.17
6	B₁	363i	346i	308.81
7	B₂	3797	3614	114.42
8	B₂	1141	1086	4.57
9	B₂	409	390	0.29

	C1	N2	N3	H4	H5
C1		1.1648	1.3269	2.0295	2.0295
N2	1.1648		2.4917	3.1227	3.1227
N3	1.3269	2.4917		1.0045	1.0045
H4	2.0295	3.1227	1.0045		1.7326
H5	2.0295	3.1227	1.0045	1.7326

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	115.889		C1	N3	H5	115.889
N2	C1	N3	177.379		H4	N3	H5	114.206

Number	Element	Mulliken
1	C	0.419
2	N	-0.423
3	N	-0.677
4	H	0.340
5	H	0.340

	x	y	z	Total
	-0.980	-4.617	0.000	4.720
CHELPG
AIM
ESP

	x	y	z
x	2.373	-0.043	0.000
y	-0.043	5.488	0.000
z	0.000	0.000	2.472

All results from a given calculation for NH2CN (cyanamide)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)