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	hartrees
Energy at 0K	-491.621285
Energy at 298.15K	-491.621946
HF Energy	-491.621285
Nuclear repulsion energy	79.095871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2717	2602	3.62
2	A'	2333	2234	18.71
3	A'	980	939	7.52
4	A'	722	691	0.14
5	A'	358	343	4.59
6	A"	425	407	1.68

Atom	x (Å)	y (Å)
S1	-0.072	-0.993
C2	0.000	0.689
N3	-0.015	1.846
H4	1.260	-1.167

	S1	C2	N3	H4
S1		1.6842	2.8400	1.3430
C2	1.6842		1.1568	2.2431
N3	2.8400	1.1568		3.2713
H4	1.3430	2.2431	3.2713

Number	Element	Mulliken
1	S	-0.107
2	C	0.171
3	N	-0.276
4	H	0.212

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

using model chemistry: B1B95/6-31G(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
	0.957	-3.195	0.000	3.335
CHELPG
AIM
ESP

	x	y	z
x	3.538	-0.209	0.000
y	-0.209	6.845	0.000
z	0.000	0.000	3.111

<r²>	60.991
(<r²>)^1/2	7.810