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	hartrees
Energy at 0K	-490.317216
Energy at 298.15K
HF Energy	-490.317216
Nuclear repulsion energy	78.920157

	hartrees
Energy at 0K	-490.318931
Energy at 298.15K	-490.319606
HF Energy	-490.318931
Nuclear repulsion energy	78.419558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4133	3732	868.03
2	Σ	2319	2094	713.23
3	Σ	731	660	52.08
4	Π	477	431	50.44
4	Π	477	431	50.44
5	Π	413	373	251.64
5	Π	413	373	251.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.700
C2	0.000	0.000	-0.541
S3	0.000	0.000	1.114
H4	0.000	0.000	-2.679

	N1	C2	S3	H4
N1		1.1589	2.8146	0.9786
C2	1.1589		1.6557	2.1375
S3	2.8146	1.6557		3.7933
H4	0.9786	2.1375	3.7933

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

using model chemistry: HF/6-31G

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	-0.704
2	C	0.216
3	S	0.027
4	H	0.461

	x	y	z	Total
	0.000	0.000	-4.503	4.503
CHELPG
AIM
ESP

<r²>	63.412
(<r²>)^1/2	7.963