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	hartrees
Energy at 0K	-491.624307
Energy at 298.15K	-491.625082
HF Energy	-491.624307
Nuclear repulsion energy	80.062259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3580	268.16
2	A'	2105	2010	691.87
3	A'	897	856	4.36
4	A'	635	606	318.33
5	A'	468	447	114.94
6	A"	508	485	1.23

Atom	x (Å)	y (Å)
N1	-0.142	1.683
C2	0.000	0.493
S3	0.030	-1.074
H4	0.513	2.442

	N1	C2	S3	H4
N1		1.1992	2.7628	1.0025
C2	1.1992		1.5670	2.0158
S3	2.7628	1.5670		3.5491
H4	1.0025	2.0158	3.5491

Number	Element	Mulliken
1	N	-0.532
2	C	0.400
3	S	-0.200
4	H	0.332

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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
	1.105	1.836	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	3.091	-0.136	0.000
y	-0.136	8.783	0.000
z	0.000	0.000	2.979

<r²>	60.229
(<r²>)^1/2	7.761