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	hartrees
Energy at 0K	-491.612357
Energy at 298.15K	-491.613103
HF Energy	-491.612357
Nuclear repulsion energy	79.758193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3578	264.50
2	A'	2106	2004	691.14
3	A'	896	852	4.19
4	A'	639	608	352.72
5	A'	455	433	86.27
6	A"	488	464	0.57

Atom	x (Å)	y (Å)
N1	-0.147	1.689
C2	0.000	0.496
S3	0.033	-1.078
H4	0.508	2.451

	N1	C2	S3	H4
N1		1.2029	2.7735	1.0041
C2	1.2029		1.5741	2.0198
S3	2.7735	1.5741		3.5606
H4	1.0041	2.0198	3.5606

Number	Element	Mulliken
1	N	-0.548
2	C	0.277
3	S	-0.057
4	H	0.328

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

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

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
	1.217	1.961	0.000	2.308
CHELPG
AIM
ESP

	x	y	z
x	2.480	-0.189	0.000
y	-0.189	8.722	0.000
z	0.000	0.000	2.302

<r²>	60.664
(<r²>)^1/2	7.789