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	hartrees
Energy at 0K	-491.372099
Energy at 298.15K	-491.372667
HF Energy	-491.231493
Nuclear repulsion energy	78.217908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2736	2736	0.01
2	A'	2235	2235	7.45
3	A'	998	998	12.59
4	A'	700	700	0.21
5	A'	323	323	4.61
6	A"	379	379	1.98

Atom	x (Å)	y (Å)
S1	-0.071	-1.005
C2	0.000	0.697
N3	-0.019	1.869
H4	1.260	-1.181

	S1	C2	N3	H4
S1		1.7044	2.8751	1.3423
C2	1.7044		1.1718	2.2619
N3	2.8751	1.1718		3.3073
H4	1.3423	2.2619	3.3073

Number	Element	Mulliken
1	S	0.140
2	C	0.094
3	N	-0.335
4	H	0.101

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

using model chemistry: B2PLYP/6-31G**

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
	1.062	-3.128	0.000	3.303
CHELPG
AIM
ESP

	x	y	z
x	3.190	-0.260	0.000
y	-0.260	6.552	0.000
z	0.000	0.000	2.560

<r²>	62.349
(<r²>)^1/2	7.896