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	hartrees
Energy at 0K	-491.414316
Energy at 298.15K	-491.415071
HF Energy	-491.414316
Nuclear repulsion energy	79.940298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3583	233.39
2	A'	2097	2010	746.90
3	A'	896	859	3.90
4	A'	642	616	372.87
5	A'	458	439	94.29
6	A"	490	470	1.49

Atom	x (Å)	y (Å)
N1	-0.140	1.685
C2	0.000	0.495
S3	0.030	-1.076
H4	0.509	2.451

	N1	C2	S3	H4
N1		1.1982	2.7664	1.0036
C2	1.1982		1.5716	2.0206
S3	2.7664	1.5716		3.5592
H4	1.0036	2.0206	3.5592

Number	Element	Mulliken
1	N	-0.594
2	C	0.181
3	S	0.037
4	H	0.376

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

using model chemistry: PBE1PBE/6-311G*

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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	x	y	z	Total
	1.254	1.935	0.000	2.306
CHELPG
AIM
ESP

	x	y	z
x	2.384	-0.214	0.000
y	-0.214	8.960	0.000
z	0.000	0.000	2.237

<r²>	60.666
(<r²>)^1/2	7.789