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	hartrees
Energy at 0K	-491.656761
Energy at 298.15K	-491.657412
HF Energy	-491.656761
Nuclear repulsion energy	79.184852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2700	2700	6.55
2	A'	2311	2311	21.16
3	A'	984	984	7.79
4	A'	719	719	0.29
5	A'	350	350	3.81
6	A"	418	418	0.87

Atom	x (Å)	y (Å)
S1	-0.069	-0.993
C2	0.000	0.691
N3	-0.022	1.843
H4	1.263	-1.163

	S1	C2	N3	H4
S1		1.6849	2.8361	1.3434
C2	1.6849		1.1524	2.2430
N3	2.8361	1.1524		3.2688
H4	1.3434	2.2430	3.2688

Number	Element	Mulliken
1	S	-0.041
2	C	0.768
3	N	-0.897
4	H	0.171

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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
	0.901	-3.433	0.000	3.549
CHELPG
AIM
ESP

	x	y	z
x	4.288	-0.210	0.000
y	-0.210	7.777	0.000
z	0.000	0.000	4.112

<r²>	61.234
(<r²>)^1/2	7.825