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	hartrees
Energy at 0K	-485.935695
Energy at 298.15K	-485.936122
HF Energy	-485.935695
Nuclear repulsion energy	75.970419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2803	2594	8.93
2	A'	2191	2027	0.43
3	A'	1050	972	11.54
4	A'	684	633	0.44
5	A'	323	299	2.32
6	A"	364	337	0.60

Atom	x (Å)	y (Å)
S1	-0.071	-1.035
C2	0.000	0.708
N3	-0.025	1.926
H4	1.306	-1.177

	S1	C2	N3	H4
S1		1.7448	2.9617	1.3837
C2	1.7448		1.2183	2.2936
N3	2.9617	1.2183		3.3769
H4	1.3837	2.2936	3.3769

Number	Element	Mulliken
1	S	0.240
2	C	-0.081
3	N	-0.184
4	H	0.025

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

using model chemistry: BLYP/STO-3G

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
	0.811	-3.065	0.000	3.171
CHELPG
AIM
ESP

	x	y	z
x	1.695	-0.399	0.000
y	-0.399	4.223	0.000
z	0.000	0.000	0.576

<r²>	63.412
(<r²>)^1/2	7.963