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	hartrees
Energy at 0K	-102.703594
Energy at 298.15K	-102.704292
HF Energy	-102.703594
Nuclear repulsion energy	42.738436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2724	2452	0.43
2	A'	2479	2231	15.35
3	A'	1071	963	25.57
4	A'	691	622	9.10
5	A'	389	350	6.26
6	A"	435	392	1.86

Atom	x (Å)	y (Å)
S1	-0.083	-1.014
C2	0.000	0.724
N3	0.012	1.876
H4	1.248	-1.244

	S1	C2	N3	H4
S1		1.7400	2.8919	1.3508
C2	1.7400		1.1523	2.3301
N3	2.8919	1.1523		3.3560
H4	1.3508	2.3301	3.3560

Number	Element	Mulliken
1	S	0.165
2	C	-0.255
3	N	-0.026
4	H	0.116

All results from a given calculation for HSCN (thiocyanic acid)

using model chemistry: HF/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.418	-3.191	0.000	3.492
CHELPG
AIM
ESP

	x	y	z
x	3.154	-0.350	0.000
y	-0.350	6.401	0.000
z	0.000	0.000	1.376

<r²>	53.174
(<r²>)^1/2	7.292