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	hartrees
Energy at 0K	-491.616842
Energy at 298.15K	-491.617576
HF Energy	-491.616842
Nuclear repulsion energy	79.781906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3578	287.76
2	A'	2090	1989	791.21
3	A'	895	852	5.16
4	A'	624	594	342.92
5	A'	453	431	91.49
6	A"	483	459	2.93

Atom	x (Å)	y (Å)
N1	-0.151	1.688
C2	0.000	0.494
S3	0.035	-1.078
H4	0.489	2.463

	N1	C2	S3	H4
N1		1.2040	2.7723	1.0043
C2	1.2040		1.5719	2.0289
S3	2.7723	1.5719		3.5696
H4	1.0043	2.0289	3.5696

Number	Element	Mulliken
1	N	-0.430
2	C	0.079
3	S	0.005
4	H	0.346

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

using model chemistry: mPW1PW91/6-31+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
	1.241	1.770	0.000	2.162
CHELPG
AIM
ESP

	x	y	z
x	2.990	-0.345	0.000
y	-0.345	9.599	0.000
z	0.000	0.000	2.936

<r²>	60.942
(<r²>)^1/2	7.807