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	hartrees
Energy at 0K	-489.102569
Energy at 298.15K
HF Energy	-489.102569
Nuclear repulsion energy

	hartrees
Energy at 0K	-489.102607
Energy at 298.15K	-489.103177
HF Energy	-489.102607
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3883	3883	749.92
2	Σ	2251	2251	491.93
3	Σ	804	804	30.83
4	Π	541	541	10.75
4	Π	541	541	10.75
5	Π	304	304	226.81
5	Π	304	304	226.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.699
C2	0.000	0.000	-0.525
S3	0.000	0.000	1.108
H4	0.000	0.000	-2.692

	N1	C2	S3	H4
N1		1.1741	2.8076	0.9928
C2	1.1741		1.6335	2.1669
S3	2.8076	1.6335		3.8004
H4	0.9928	2.1669	3.8004

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

using model chemistry: wB97X-D/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	-0.784
2	C	0.182
3	S	0.197
4	H	0.404

	x	y	z	Total
	0.000	0.000	-4.185	4.185
CHELPG
AIM
ESP

<r²>	62.618
(<r²>)^1/2	7.913