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	hartrees
Energy at 0K	-490.415250
Energy at 298.15K	-490.415964
HF Energy	-490.415250
Nuclear repulsion energy	78.826458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2858	2595	3.24
2	A'	2555	2320	20.60
3	A'	1068	969	10.65
4	A'	733	665	3.47
5	A'	373	338	5.46
6	A"	440	400	3.67

Atom	x (Å)	y (Å)
S1	-0.079	-1.001
C2	0.000	0.710
N3	0.002	1.848
H4	1.248	-1.185

	S1	C2	N3	H4
S1		1.7132	2.8504	1.3398
C2	1.7132		1.1379	2.2696
N3	2.8504	1.1379		3.2795
H4	1.3398	2.2696	3.2795

Number	Element	Mulliken
1	S	0.094
2	C	-0.070
3	N	-0.151
4	H	0.128

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

using model chemistry: HF/cc-pVDZ

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
	1.063	-3.364	0.000	3.528
CHELPG
AIM
ESP

	x	y	z
x	3.255	-0.242	0.000
y	-0.242	6.182	0.000
z	0.000	0.000	2.268

<r²>	61.923
(<r²>)^1/2	7.869