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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-491.334794
Energy at 298.15K	-491.335114
HF Energy	-491.334794
Nuclear repulsion energy	78.414138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3932	3761	591.80
2	A'	2182	2087	570.66
3	A'	804	769	19.56
4	A'	440	421	1.64
5	A'	250	239	319.67
6	A"	441	422	2.95

Atom	x (Å)	y (Å)
N1	-0.074	1.706
C2	0.000	0.520
S3	0.021	-1.108
H4	0.186	2.664

	N1	C2	S3	H4
N1		1.1882	2.8152	0.9926
C2	1.1882		1.6278	2.1522
S3	2.8152	1.6278		3.7755
H4	0.9926	2.1522	3.7755

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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

	hartrees
Energy at 0K	-491.334714
Energy at 298.15K
HF Energy	-491.334714
Nuclear repulsion energy	78.419142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3969	3796	692.41
2	Σ	2200	2105	566.61
3	Σ	799	764	25.21
4	Π	440	421	2.80
4	Π	440	421	2.80
5	Π	177i	170i	251.07
5	Π	177i	170i	251.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.705
C2	0.000	0.000	-0.521
S3	0.000	0.000	1.110
H4	0.000	0.000	-2.695

	N1	C2	S3	H4
N1		1.1842	2.8143	0.9899
C2	1.1842		1.6302	2.1741
S3	2.8143	1.6302		3.8043
H4	0.9899	2.1741	3.8043

Number	Element	Mulliken
1	N	-0.568
2	C	0.075
3	S	0.095
4	H	0.398

	x	y	z	Total
	0.600	3.483	0.000	3.534
CHELPG
AIM
ESP

	x	y	z
x	1.977	-0.216	0.000
y	-0.216	8.674	0.000
z	0.000	0.000	1.938

<r²>	62.808
(<r²>)^1/2	7.925