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	hartrees
Energy at 0K	-491.390996
Energy at 298.15K	-491.391739
HF Energy	-491.248141
Nuclear repulsion energy	79.390873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3736	234.82
2	A'	2055	2055	599.00
3	A'	880	880	2.02
4	A'	670	670	389.04
5	A'	451	451	59.17
6	A"	474	474	1.72

Atom	x (Å)	y (Å)
N1	-0.170	1.696
C2	0.000	0.497
S3	0.044	-1.082
H4	0.484	2.460

	N1	C2	S3	H4
N1		1.2117	2.7871	1.0057
C2	1.2117		1.5797	2.0222
S3	2.7871	1.5797		3.5697
H4	1.0057	2.0222	3.5697

Number	Element	Mulliken
1	N	-0.509
2	C	0.255
3	S	-0.062
4	H	0.315

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

using model chemistry: B2PLYP/6-31G**

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
	1.186	1.915	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	2.492	-0.265	0.000
y	-0.265	8.982	0.000
z	0.000	0.000	2.291

<r²>	61.190
(<r²>)^1/2	7.822