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	hartrees
Energy at 0K	-489.218383
Energy at 298.15K	-489.219158
HF Energy	-489.218383
Nuclear repulsion energy	78.769135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2715	2578	0.22
2	A'	2300	2184	9.56
3	A'	1037	985	14.69
4	A'	723	686	0.53
5	A'	423	401	3.35
6	A"	473	449	0.91

Atom	x (Å)	y (Å)
S1	-0.081	-0.996
C2	0.000	0.689
N3	0.005	1.856
H4	1.252	-1.188

	S1	C2	N3	H4
S1		1.6862	2.8526	1.3466
C2	1.6862		1.1670	2.2561
N3	2.8526	1.1670		3.2892
H4	1.3466	2.2561	3.2892

Number	Element	Mulliken
1	S	0.165
2	C	0.069
3	N	-0.419
4	H	0.185

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

using model chemistry: mPW1PW91/3-21G*

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
	1.085	-2.907	0.000	3.103
CHELPG
AIM
ESP

	x	y	z
x	2.993	-0.243	0.000
y	-0.243	6.132	0.000
z	0.000	0.000	2.115

<r²>	61.624
(<r²>)^1/2	7.850