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	hartrees
Energy at 0K	-489.034996
Energy at 298.15K	-489.035747
HF Energy	-489.034996
Nuclear repulsion energy	77.200328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2458	2362	4.19
2	A'	2289	2201	5.63
3	A'	986	948	20.31
4	A'	662	637	0.69
5	A'	431	414	4.43
6	A"	476	457	0.83

Atom	x (Å)	y (Å)
S1	-0.085	-1.019
C2	0.000	0.720
N3	0.012	1.888
H4	1.277	-1.221

	S1	C2	N3	H4
S1		1.7415	2.9088	1.3765
C2	1.7415		1.1678	2.3231
N3	2.9088	1.1678		3.3559
H4	1.3765	2.3231	3.3559

Number	Element	Mulliken
1	S	0.347
2	C	-0.072
3	N	-0.418
4	H	0.144

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

using model chemistry: B3PW91/3-21G

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
	1.323	-2.752	0.000	3.053
CHELPG
AIM
ESP

	x	y	z
x	3.103	-0.299	0.000
y	-0.299	6.086	0.000
z	0.000	0.000	1.871

<r²>	63.860
(<r²>)^1/2	7.991