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	hartrees
Energy at 0K	-491.641713
Energy at 298.15K	-491.642315
HF Energy	-491.641713
Nuclear repulsion energy	78.103672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2638	2559	1.12
2	A'	2288	2219	16.15
3	A'	963	934	7.62
4	A'	692	671	0.33
5	A'	336	326	3.07
6	A"	400	388	0.90

Atom	x (Å)	y (Å)
S1	-0.070	-1.007
C2	0.000	0.702
N3	-0.022	1.868
H4	1.280	-1.180

	S1	C2	N3	H4
S1		1.7108	2.8754	1.3613
C2	1.7108		1.1658	2.2761
N3	2.8754	1.1658		3.3141
H4	1.3613	2.2761	3.3141

Number	Element	Mulliken
1	S	0.086
2	C	-0.116
3	N	-0.093
4	H	0.123

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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
	1.013	-3.205	0.000	3.361
CHELPG
AIM
ESP

	x	y	z
x	3.367	-0.288	0.000
y	-0.288	6.649	0.000
z	0.000	0.000	2.309

<r²>	62.284
(<r²>)^1/2	7.892