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	hartrees
Energy at 0K	-491.686359
Energy at 298.15K	-491.686984
HF Energy	-491.686359
Nuclear repulsion energy	78.908183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2660	2572	4.13
2	A'	2280	2204	20.00
3	A'	985	952	7.78
4	A'	699	676	0.42
5	A'	342	331	3.68
6	A"	408	395	0.85

Atom	x (Å)	y (Å)
S1	-0.068	-0.997
C2	0.000	0.695
N3	-0.025	1.849
H4	1.266	-1.171

	S1	C2	N3	H4
S1		1.6933	2.8462	1.3457
C2	1.6933		1.1543	2.2549
N3	2.8462	1.1543		3.2842
H4	1.3457	2.2549	3.2842

Number	Element	Mulliken
1	S	-0.032
2	C	0.650
3	N	-0.788
4	H	0.170

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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
	0.878	-3.458	0.000	3.567
CHELPG
AIM
ESP

	x	y	z
x	4.347	-0.218	0.000
y	-0.218	7.904	0.000
z	0.000	0.000	4.181

<r²>	61.739
(<r²>)^1/2	7.857