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	hartrees
Energy at 0K	-491.688688
Energy at 298.15K	-491.689309
HF Energy	-491.688688
Nuclear repulsion energy	78.907452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2659	2659	2.99
2	A'	2281	2281	18.31
3	A'	983	983	8.13
4	A'	698	698	0.46
5	A'	342	342	3.78
6	A"	409	409	0.93

Atom	x (Å)	y (Å)
S1	-0.069	-0.997
C2	0.000	0.695
N3	-0.023	1.849
H4	1.265	-1.170

	S1	C2	N3	H4
S1		1.6930	2.8463	1.3458
C2	1.6930		1.1546	2.2534
N3	2.8463	1.1546		3.2822
H4	1.3458	2.2534	3.2822

Number	Element	Mulliken
1	S	0.007
2	C	-0.134
3	N	-0.004
4	H	0.132

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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
	0.909	-3.441	0.000	3.559
CHELPG
AIM
ESP

	x	y	z
x	3.914	-0.231	0.000
y	-0.231	7.503	0.000
z	0.000	0.000	3.356

<r²>	61.647
(<r²>)^1/2	7.852