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	hartrees
Energy at 0K	-491.385330
Energy at 298.15K	-491.385990
HF Energy	-491.385330
Nuclear repulsion energy	78.975120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2710	2595	3.68
2	A'	2324	2226	18.92
3	A'	978	936	7.65
4	A'	723	692	0.13
5	A'	356	341	4.64
6	A"	425	407	1.60

Atom	x (Å)	y (Å)
S1	-0.072	-0.994
C2	0.000	0.690
N3	-0.016	1.849
H4	1.263	-1.171

	S1	C2	N3	H4
S1		1.6862	2.8439	1.3468
C2	1.6862		1.1588	2.2494
N3	2.8439	1.1588		3.2795
H4	1.3468	2.2494	3.2795

Number	Element	Mulliken
1	S	-0.110
2	C	0.168
3	N	-0.277
4	H	0.219

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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
	0.978	-3.200	0.000	3.346
CHELPG
AIM
ESP

	x	y	z
x	3.563	-0.213	0.000
y	-0.213	6.897	0.000
z	0.000	0.000	3.133

<r²>	61.184
(<r²>)^1/2	7.822