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	hartrees
Energy at 0K	-490.412494
Energy at 298.15K	-490.413128
HF Energy	-490.412494
Nuclear repulsion energy	80.520229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3976	3600	510.55
2	A'	2229	2018	1099.66
3	A'	896	811	27.39
4	A'	577	522	59.49
5	A'	326	295	551.06
6	A"	553	501	0.21

Atom	x (Å)	y (Å)
N1	-0.093	1.669
C2	0.000	0.503
S3	0.011	-1.073
H4	0.480	2.473

	N1	C2	S3	H4
N1		1.1696	2.7438	0.9877
C2	1.1696		1.5760	2.0280
S3	2.7438	1.5760		3.5772
H4	0.9877	2.0280	3.5772

Number	Element	Mulliken
1	N	-0.495
2	C	0.387
3	S	-0.266
4	H	0.374

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

using model chemistry: HF/6-31G(2df,p)

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
	1.093	2.613	0.000	2.832
CHELPG
AIM
ESP

	x	y	z
x	3.043	-0.072	0.000
y	-0.072	8.460	0.000
z	0.000	0.000	2.976

<r²>	60.153
(<r²>)^1/2	7.756