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	hartrees
Energy at 0K	-489.002469
Energy at 298.15K
HF Energy	-489.002469
Nuclear repulsion energy	79.637212

	hartrees
Energy at 0K	-489.003657
Energy at 298.15K	-489.003620
HF Energy	-489.003657
Nuclear repulsion energy	79.761121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3872	3719	727.77
2	Σ	2233	2145	522.84
3	Σ	870	835	30.18
4	Π	535	514	0.79
4	Π	535	514	0.79
5	Π	95	92	239.53
5	Π	95	92	239.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.497
S3	0.000	0.000	1.087
H4	0.000	0.000	-2.671

	N1	C2	S3	H4
N1		1.1808	2.7653	0.9930
C2	1.1808		1.5845	2.1738
S3	2.7653	1.5845		3.7582
H4	0.9930	2.1738	3.7582

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	N	-0.794
2	C	0.378
3	S	0.019
4	H	0.397

	x	y	z	Total
	0.000	0.000	-3.538	3.538
CHELPG
AIM
ESP

<r²>	60.924
(<r²>)^1/2	7.805