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	hartrees
Energy at 0K	-489.158293
Energy at 298.15K
HF Energy	-489.158293
Nuclear repulsion energy	78.342666

	hartrees
Energy at 0K	-489.158293
Energy at 298.15K	-489.158385
HF Energy	-489.158293
Nuclear repulsion energy	78.350585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3832	3697	698.79
2	Σ	2213	2135	452.41
3	Σ	788	760	23.60
4	Π	536	517	2.16
4	Π	536	517	2.16
5	Π	140	135	222.89
5	Π	140	135	222.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.704
C2	0.000	0.000	-0.526
S3	0.000	0.000	1.111
H4	0.000	0.000	-2.698

	N1	C2	S3	H4
N1		1.1785	2.8156	0.9942
C2	1.1785		1.6370	2.1727
S3	2.8156	1.6370		3.8098
H4	0.9942	2.1727	3.8098

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

using model chemistry: B3LYPultrafine/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	-0.755
2	C	0.169
3	S	0.208
4	H	0.378

	x	y	z	Total
	0.000	0.000	-4.025	4.025
CHELPG
AIM
ESP

<r²>	62.853
(<r²>)^1/2	7.928