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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	-491.465763
Energy at 298.15K	-491.466535
HF Energy	-491.465763
Nuclear repulsion energy	80.071880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3570	255.15
2	A'	2081	2000	726.38
3	A'	895	860	3.25
4	A'	638	613	321.41
5	A'	463	445	97.14
6	A"	499	480	1.92

Atom	x (Å)	y (Å)
N1	-0.139	1.683
C2	0.000	0.494
S3	0.028	-1.074
H4	0.523	2.437

	N1	C2	S3	H4
N1		1.1973	2.7623	1.0031
C2	1.1973		1.5682	2.0122
S3	2.7623	1.5682		3.5457
H4	1.0031	2.0122	3.5457

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-491.462222
Energy at 298.15K
HF Energy	-491.462222
Nuclear repulsion energy	80.102395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3924	3771	715.78
2	Σ	2190	2105	748.10
3	Σ	875	841	29.11
4	Π	495	476	6.18
4	Π	495	476	6.18
5	Π	452i	434i	147.59
5	Π	452i	434i	147.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.670
C2	0.000	0.000	-0.496
S3	0.000	0.000	1.083
H4	0.000	0.000	-2.659

	N1	C2	S3	H4
N1		1.1740	2.7532	0.9890
C2	1.1740		1.5793	2.1630
S3	2.7532	1.5793		3.7422
H4	0.9890	2.1630	3.7422

Number	Element	Mulliken
1	N	-0.148
2	C	0.080
3	S	-0.139
4	H	0.206

	x	y	z	Total
	1.118	1.723	0.000	2.054
CHELPG
AIM
ESP

	x	y	z
x	3.223	-0.153	0.000
y	-0.153	9.134	0.000
z	0.000	0.000	3.095

<r²>	60.390
(<r²>)^1/2	7.771