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	hartrees
Energy at 0K	-491.634881
Energy at 298.15K	-491.635615
HF Energy	-491.634881
Nuclear repulsion energy	79.432034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3570	195.54
2	A'	2014	1985	607.40
3	A'	861	849	1.50
4	A'	658	648	327.86
5	A'	446	440	53.28
6	A"	471	464	4.42

Atom	x (Å)	y (Å)
N1	-0.161	1.696
C2	0.000	0.498
S3	0.039	-1.082
H4	0.497	2.459

	N1	C2	S3	H4
N1		1.2089	2.7849	1.0081
C2	1.2089		1.5801	2.0237
S3	2.7849	1.5801		3.5707
H4	1.0081	2.0237	3.5707

Number	Element	Mulliken
1	N	-0.255
2	C	0.107
3	S	-0.107
4	H	0.254

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

using model chemistry: B97D3/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
	1.200	1.629	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	2.875	-0.301	0.000
y	-0.301	9.473	0.000
z	0.000	0.000	2.729

<r²>	61.205
(<r²>)^1/2	7.823