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	hartrees
Energy at 0K	-485.724829
Energy at 298.15K	-485.725308
HF Energy	-485.654929
Nuclear repulsion energy	76.506646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2999	2999	6.21
2	A'	2241	2241	1.58
3	A'	1110	1110	14.46
4	A'	717	717	0.12
5	A'	338	338	3.34
6	A"	373	373	1.57

Atom	x (Å)	y (Å)
S1	-0.076	-1.029
C2	0.000	0.706
N3	-0.008	1.914
H4	1.277	-1.175

	S1	C2	N3	H4
S1		1.7364	2.9439	1.3610
C2	1.7364		1.2084	2.2732
N3	2.9439	1.2084		3.3457
H4	1.3610	2.2732	3.3457

Number	Element	Mulliken
1	S	0.235
2	C	-0.076
3	N	-0.177
4	H	0.018

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

using model chemistry: B2PLYP/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
	0.833	-2.874	0.000	2.992
CHELPG
AIM
ESP

	x	y	z
x	1.629	-0.358	0.000
y	-0.358	3.870	0.000
z	0.000	0.000	0.550

<r²>	62.858
(<r²>)^1/2	7.928