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	hartrees
Energy at 0K	-490.457975
Energy at 298.15K	-490.458708
HF Energy	-490.457975
Nuclear repulsion energy	79.316051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2847	2591	4.11
2	A'	2538	2309	22.07
3	A'	1075	979	10.53
4	A'	731	665	3.28
5	A'	380	345	5.96
6	A"	450	409	3.58

Atom	x (Å)	y (Å)
S1	-0.077	-0.995
C2	0.000	0.708
N3	-0.001	1.837
H4	1.241	-1.180

	S1	C2	N3	H4
S1		1.7046	2.8327	1.3308
C2	1.7046		1.1289	2.2592
N3	2.8327	1.1289		3.2625
H4	1.3308	2.2592	3.2625

Number	Element	Mulliken
1	S	0.005
2	C	-0.097
3	N	-0.047
4	H	0.139

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

using model chemistry: HF/cc-pVTZ

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
	0.956	-3.458	0.000	3.587
CHELPG
AIM
ESP

	x	y	z
x	3.717	-0.182	0.000
y	-0.182	6.731	0.000
z	0.000	0.000	3.071

<r²>	61.442
(<r²>)^1/2	7.839