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	hartrees
Energy at 0K	-491.401315
Energy at 298.15K	-491.402035
HF Energy	-491.401315
Nuclear repulsion energy	79.275952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3567	214.06
2	A'	2019	1996	588.58
3	A'	863	854	1.73
4	A'	633	626	316.47
5	A'	445	440	58.32
6	A"	470	464	5.40

Atom	x (Å)	y (Å)
N1	-0.163	1.698
C2	0.000	0.498
S3	0.041	-1.084
H4	0.479	2.480

	N1	C2	S3	H4
N1		1.2108	2.7894	1.0122
C2	1.2108		1.5827	2.0391
S3	2.7894	1.5827		3.5909
H4	1.0122	2.0391	3.5909

Number	Element	Mulliken
1	N	-0.233
2	C	0.075
3	S	-0.098
4	H	0.257

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

	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

	x	y	z	Total
	1.173	1.682	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	2.883	-0.314	0.000
y	-0.314	9.521	0.000
z	0.000	0.000	2.741

<r²>	61.453
(<r²>)^1/2	7.839