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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-491.309644
Energy at 298.15K	-491.309940
HF Energy	-491.309644
Nuclear repulsion energy	78.422036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3936	3763	605.38
2	A'	2186	2090	573.45
3	A'	806	770	20.51
4	A'	440	420	1.75
5	A'	233	222	315.02
6	A"	441	422	2.95

Atom	x (Å)	y (Å)
N1	-0.071	1.706
C2	0.000	0.520
S3	0.020	-1.108
H4	0.177	2.667

	N1	C2	S3	H4
N1		1.1878	2.8149	0.9925
C2	1.1878		1.6278	2.1541
S3	2.8149	1.6278		3.7778
H4	0.9925	2.1541	3.7778

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: PBE1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-491.309576
Energy at 298.15K
HF Energy	-491.309576
Nuclear repulsion energy	78.422749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3971	3796	696.90
2	Σ	2202	2105	569.29
3	Σ	801	766	25.75
4	Π	440	421	2.98
4	Π	440	421	2.98
5	Π	166i	159i	251.62
5	Π	166i	159i	251.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.705
C2	0.000	0.000	-0.521
S3	0.000	0.000	1.109
H4	0.000	0.000	-2.695

	N1	C2	S3	H4
N1		1.1842	2.8142	0.9901
C2	1.1842		1.6300	2.1743
S3	2.8142	1.6300		3.8043
H4	0.9901	2.1743	3.8043

Number	Element	Mulliken
1	N	-0.574
2	C	0.077
3	S	0.097
4	H	0.400

	x	y	z	Total
	0.575	3.512	0.000	3.559
CHELPG
AIM
ESP

	x	y	z
x	1.974	-0.211	0.000
y	-0.211	8.670	0.000
z	0.000	0.000	1.937

<r²>	62.808
(<r²>)^1/2	7.925