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	hartrees
Energy at 0K	-491.450651
Energy at 298.15K	-491.451381
HF Energy	-491.300479
Nuclear repulsion energy	79.613623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3546	274.27
2	A'	2045	1951	669.45
3	A'	871	831	2.94
4	A'	618	590	365.54
5	A'	455	435	83.41
6	A"	479	457	3.99

Atom	x (Å)	y (Å)
N1	-0.148	1.691
C2	0.000	0.497
S3	0.035	-1.081
H4	0.479	2.474

	N1	C2	S3	H4
N1		1.2026	2.7778	1.0033
C2	1.2026		1.5786	2.0340
S3	2.7778	1.5786		3.5827
H4	1.0033	2.0340	3.5827

Number	Element	Mulliken
1	N	-0.272
2	C	0.100
3	S	-0.091
4	H	0.263

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: B2PLYP/TZVP

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
	1.192	1.805	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	2.831	-0.309	0.000
y	-0.309	9.603	0.000
z	0.000	0.000	2.697

<r²>	61.200
(<r²>)^1/2	7.823