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	hartrees
Energy at 0K	-488.335591
Energy at 298.15K
HF Energy	-488.034580
Nuclear repulsion energy	79.467182

	hartrees
Energy at 0K	-488.335601
Energy at 298.15K	-488.335857
HF Energy	-488.034467
Nuclear repulsion energy	79.482754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3883	3628	754.72
2	Σ	2244	2097	575.17
3	Σ	839	784	53.07
4	Π	509	475	1.17
4	Π	509	475	1.17
5	Π	202	189	241.75
5	Π	202	189	241.75

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.682
C2	0.000	0.000	-0.507
S3	0.000	0.000	1.093
H4	0.000	0.000	-2.674

	N1	C2	S3	H4
N1		1.1752	2.7746	0.9921
C2	1.1752		1.5993	2.1674
S3	2.7746	1.5993		3.7667
H4	0.9921	2.1674	3.7667

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

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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