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	hartrees
Energy at 0K	-491.391559
Energy at 298.15K	-491.392183
HF Energy	-491.391559
Nuclear repulsion energy	78.848339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2656	2546	0.28
2	A'	2321	2224	21.37
3	A'	996	955	10.05
4	A'	713	684	0.12
5	A'	341	327	4.00
6	A"	405	389	1.17

Atom	x (Å)	y (Å)
S1	-0.071	-0.997
C2	0.000	0.695
N3	-0.018	1.850
H4	1.270	-1.168

	S1	C2	N3	H4
S1		1.6931	2.8477	1.3517
C2	1.6931		1.1558	2.2544
N3	2.8477	1.1558		3.2819
H4	1.3517	2.2544	3.2819

Number	Element	Mulliken
1	S	0.067
2	C	-0.015
3	N	-0.259
4	H	0.206

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

using model chemistry: PBE1PBE/6-311G*

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
	1.121	-3.275	0.000	3.461
CHELPG
AIM
ESP

	x	y	z
x	3.340	-0.227	0.000
y	-0.227	6.845	0.000
z	0.000	0.000	2.416

<r²>	61.624
(<r²>)^1/2	7.850