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	hartrees
Energy at 0K	-491.544865
Energy at 298.15K	-491.545409
HF Energy	-491.544865
Nuclear repulsion energy	76.604929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2491	2397	11.74
2	A'	2250	2164	10.32
3	A'	959	922	17.15
4	A'	637	613	1.17
5	A'	335	322	4.24
6	A"	380	365	1.01

Atom	x (Å)	y (Å)
S1	-0.073	-1.029
C2	0.000	0.728
N3	-0.018	1.903
H4	1.295	-1.225

	S1	C2	N3	H4
S1		1.7579	2.9318	1.3816
C2	1.7579		1.1750	2.3425
N3	2.9318	1.1750		3.3914
H4	1.3816	2.3425	3.3914

Number	Element	Mulliken
1	S	0.290
2	C	-0.122
3	N	-0.268
4	H	0.100

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

using model chemistry: B3LYP/6-31G

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
	1.320	-3.012	0.000	3.289
CHELPG
AIM
ESP

	x	y	z
x	3.241	-0.351	0.000
y	-0.351	6.675	0.000
z	0.000	0.000	2.231

<r²>	64.713
(<r²>)^1/2	8.044