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	hartrees
Energy at 0K	-491.346462
Energy at 298.15K	-491.347188
HF Energy	-491.346462
Nuclear repulsion energy	79.029115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3566	177.22
2	A'	2026	1998	528.47
3	A'	868	856	1.34
4	A'	677	668	326.86
5	A'	441	435	45.19
6	A"	465	458	2.38

Atom	x (Å)	y (Å)
N1	-0.180	1.704
C2	0.000	0.498
S3	0.048	-1.086
H4	0.497	2.461

	N1	C2	S3	H4
N1		1.2195	2.7998	1.0150
C2	1.2195		1.5851	2.0245
S3	2.7998	1.5851		3.5753
H4	1.0150	2.0245	3.5753

Number	Element	Mulliken
1	N	-0.496
2	C	0.239
3	S	-0.048
4	H	0.305

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

using model chemistry: PBEPBEultrafine/6-31G**

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
	1.170	1.815	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	2.548	-0.242	0.000
y	-0.242	8.890	0.000
z	0.000	0.000	2.331

<r²>	61.462
(<r²>)^1/2	7.840