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	hartrees
Energy at 0K	-491.352370
Energy at 298.15K	-491.353083
HF Energy	-491.352370
Nuclear repulsion energy	79.045783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3577	204.74
2	A'	2008	1985	621.93
3	A'	865	855	1.50
4	A'	658	650	320.78
5	A'	439	434	50.50
6	A"	460	455	7.04

Atom	x (Å)	y (Å)
N1	-0.187	1.703
C2	0.000	0.496
S3	0.053	-1.086
H4	0.469	2.477

	N1	C2	S3	H4
N1		1.2207	2.7986	1.0151
C2	1.2207		1.5830	2.0358
S3	2.7986	1.5830		3.5874
H4	1.0151	2.0358	3.5874

Number	Element	Mulliken
1	N	-0.396
2	C	0.017
3	S	0.051
4	H	0.329

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

using model chemistry: PBEPBE/6-31+G**

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
	1.204	1.604	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	3.143	-0.449	0.000
y	-0.449	9.925	0.000
z	0.000	0.000	3.078

<r²>	61.837
(<r²>)^1/2	7.864