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	hartrees
Energy at 0K	-491.700272
Energy at 298.15K	-491.701036
HF Energy	-491.700272
Nuclear repulsion energy	80.335984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3729	266.65
2	A'	2083	2083	768.27
3	A'	899	899	4.00
4	A'	628	628	309.47
5	A'	464	464	109.71
6	A"	502	502	2.00

Atom	x (Å)	y (Å)
N1	-0.131	1.678
C2	0.000	0.490
S3	0.025	-1.070
H4	0.524	2.435

	N1	C2	S3	H4
N1		1.1953	2.7532	1.0009
C2	1.1953		1.5609	2.0142
S3	2.7532	1.5609		3.5409
H4	1.0009	2.0142	3.5409

Number	Element	Mulliken
1	N	-0.229
2	C	0.160
3	S	-0.153
4	H	0.222

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

using model chemistry: B1B95/Def2TZVPP

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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	x	y	z	Total
	1.123	1.617	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	3.429	-0.163	0.000
y	-0.163	9.276	0.000
z	0.000	0.000	3.333

<r²>	60.082
(<r²>)^1/2	7.751