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	hartrees
Energy at 0K	-491.397315
Energy at 298.15K	-491.398040
HF Energy	-491.252854
Nuclear repulsion energy	79.395328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3554	259.95
2	A'	2034	1937	711.90
3	A'	878	836	2.37
4	A'	651	620	385.89
5	A'	447	426	61.84
6	A"	466	443	6.38

Atom	x (Å)	y (Å)
N1	-0.181	1.695
C2	0.000	0.495
S3	0.051	-1.082
H4	0.452	2.476

	N1	C2	S3	H4
N1		1.2134	2.7863	1.0062
C2	1.2134		1.5777	2.0325
S3	2.7863	1.5777		3.5809
H4	1.0062	2.0325	3.5809

Number	Element	Mulliken
1	N	-0.418
2	C	0.063
3	S	0.021
4	H	0.334

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

using model chemistry: B2PLYP/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
	1.215	1.694	0.000	2.085
CHELPG
AIM
ESP

	x	y	z
x	3.086	-0.478	0.000
y	-0.478	10.015	0.000
z	0.000	0.000	3.014

<r²>	61.563
(<r²>)^1/2	7.846