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	hartrees
Energy at 0K	-489.073510
Energy at 298.15K
HF Energy	-489.073510
Nuclear repulsion energy	78.540618

	hartrees
Energy at 0K	-489.073572
Energy at 298.15K	-489.074271
HF Energy	-489.073572
Nuclear repulsion energy	78.479970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3888	3728	783.52
2	Σ	2236	2144	500.81
3	Σ	799	766	31.45
4	Π	537	515	24.57
4	Π	537	515	24.57
5	Π	365	350	216.44
5	Π	365	350	216.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.700
C2	0.000	0.000	-0.526
S3	0.000	0.000	1.110
H4	0.000	0.000	-2.697

	N1	C2	S3	H4
N1		1.1742	2.8099	0.9970
C2	1.1742		1.6357	2.1712
S3	2.8099	1.6357		3.8069
H4	0.9970	2.1712	3.8069

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

using model chemistry: M06-2X/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	-0.767
2	C	0.164
3	S	0.201
4	H	0.402

	x	y	z	Total
	0.000	0.000	-4.181	4.181
CHELPG
AIM
ESP

<r²>	62.800
(<r²>)^1/2	7.925