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	hartrees
Energy at 0K	-103.456010
Energy at 298.15K	-103.456606
HF Energy	-103.456010
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2570	2570	2.33
2	A'	2270	2270	13.56
3	A'	984	984	22.78
4	A'	668	668	1.29
5	A'	354	354	4.86
6	A"	394	394	0.18

Atom	x (Å)	y (Å)
S1	-0.078	-1.024
C2	0.000	0.721
N3	-0.005	1.898
H4	1.282	-1.226

	S1	C2	N3	H4
S1		1.7467	2.9229	1.3743
C2	1.7467		1.1770	2.3310
N3	2.9229	1.1770		3.3787
H4	1.3743	2.3310	3.3787

Number	Element	Mulliken
1	S	0.135
2	C	-0.276
3	N	0.006
4	H	0.135

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

using model chemistry: wB97X-D/LANL2DZ

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
	1.400	-3.069	0.000	3.373
CHELPG
AIM
ESP

	x	y	z
x	3.277	-0.320	0.000
y	-0.320	6.800	0.000
z	0.000	0.000	1.466

<r²>	53.519
(<r²>)^1/2	7.316