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	hartrees
Energy at 0K	-487.913085
Energy at 298.15K
HF Energy	-487.913085
Nuclear repulsion energy	77.238546

	hartrees
Energy at 0K	-487.929938
Energy at 298.15K	-487.930943
HF Energy	-487.929938
Nuclear repulsion energy	78.532144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4026	3646	901.19
2	Σ	2370	2146	556.61
3	Σ	737	668	46.62
4	Π	635	575	144.62
4	Π	635	575	144.62
5	Π	477	432	133.81
5	Π	477	432	133.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.696
C2	0.000	0.000	-0.544
S3	0.000	0.000	1.113
H4	0.000	0.000	-2.678

	N1	C2	S3	H4
N1		1.1519	2.8095	0.9816
C2	1.1519		1.6576	2.1336
S3	2.8095	1.6576		3.7911
H4	0.9816	2.1336	3.7911

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

using model chemistry: HF/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	-0.910
2	C	0.328
3	S	0.135
4	H	0.448

	x	y	z	Total
	0.000	0.000	-4.837	4.837
CHELPG
AIM
ESP

<r²>	63.180
(<r²>)^1/2	7.949