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	hartrees
Energy at 0K	-491.645233
Energy at 298.15K	-491.645982
HF Energy	-491.645233
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3738	287.23
2	A'	2072	2072	880.86
3	A'	891	891	6.23
4	A'	611	611	299.61
5	A'	456	456	147.10
6	A"	502	502	2.57

Atom	x (Å)	y (Å)
N1	-0.131	1.680
C2	0.000	0.493
S3	0.025	-1.073
H4	0.522	2.441

	N1	C2	S3	H4
N1		1.1948	2.7573	1.0025
C2	1.1948		1.5655	2.0174
S3	2.7573	1.5655		3.5491
H4	1.0025	2.0174	3.5491

Number	Element	Mulliken
1	N	-0.765
2	C	0.558
3	S	-0.022
4	H	0.229

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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
	1.102	1.671	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	4.171	-0.193	0.000
y	-0.193	9.736	0.000
z	0.000	0.000	4.147

<r²>	60.359
(<r²>)^1/2	7.769