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	hartrees
Energy at 0K	-491.643465
Energy at 298.15K	-491.644192
HF Energy	-491.643465
Nuclear repulsion energy	79.464040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3570	259.79
2	A'	2050	1977	761.95
3	A'	875	844	3.73
4	A'	634	612	350.25
5	A'	450	434	76.86
6	A"	478	460	3.68

Atom	x (Å)	y (Å)
N1	-0.160	1.694
C2	0.000	0.497
S3	0.040	-1.082
H4	0.483	2.470

	N1	C2	S3	H4
N1		1.2085	2.7834	1.0076
C2	1.2085		1.5789	2.0319
S3	2.7834	1.5789		3.5796
H4	1.0076	2.0319	3.5796

Number	Element	Mulliken
1	N	-0.418
2	C	0.053
3	S	0.035
4	H	0.331

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

using model chemistry: B3LYP/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
	1.234	1.716	0.000	2.114
CHELPG
AIM
ESP

	x	y	z
x	3.089	-0.370	0.000
y	-0.370	9.790	0.000
z	0.000	0.000	3.038

<r²>	61.450
(<r²>)^1/2	7.839