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	hartrees
Energy at 0K	-25.595735
Energy at 298.15K
HF Energy	-25.595735
Nuclear repulsion energy	26.929920

	hartrees
Energy at 0K	-25.596027
Energy at 298.15K	-25.596810
HF Energy	-25.596027
Nuclear repulsion energy	26.839905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4084	3727	844.58
2	Σ	2267	2068	825.96
3	Σ	730	666	47.86
4	Π	501	457	88.84
4	Π	501	457	88.84
5	Π	442	403	184.85
5	Π	442	403	184.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.709
C2	0.000	0.000	-0.543
S3	0.000	0.000	1.120
H4	0.000	0.000	-2.691

	N1	C2	S3	H4
N1		1.1657	2.8288	0.9823
C2	1.1657		1.6631	2.1480
S3	2.8288	1.6631		3.8111
H4	0.9823	2.1480	3.8111

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

using model chemistry: HF/CEP-121G

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	-0.122
2	C	-0.199
3	S	-0.132
4	H	0.453

	x	y	z	Total
	0.000	0.000	-4.511	4.511
CHELPG
AIM
ESP

<r²>	44.467
(<r²>)^1/2	6.668