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	hartrees
Energy at 0K	-491.709117
Energy at 298.15K	-491.709885
HF Energy	-491.709117
Nuclear repulsion energy	79.999472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3541	237.32
2	A'	2045	1968	729.33
3	A'	882	849	2.49
4	A'	654	629	335.07
5	A'	464	446	79.79
6	A"	495	476	2.48

Atom	x (Å)	y (Å)
N1	-0.139	1.685
C2	0.000	0.493
S3	0.028	-1.075
H4	0.524	2.440

	N1	C2	S3	H4
N1		1.2002	2.7650	1.0043
C2	1.2002		1.5681	2.0158
S3	2.7650	1.5681		3.5492
H4	1.0043	2.0158	3.5492

Number	Element	Mulliken
1	N	-0.174
2	C	0.136
3	S	-0.173
4	H	0.211

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

using model chemistry: B3LYP/Def2TZVPP

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
	1.133	1.564	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	3.476	-0.178	0.000
y	-0.178	9.394	0.000
z	0.000	0.000	3.372

<r²>	60.623
(<r²>)^1/2	7.786