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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	-491.710457
Energy at 298.15K	-491.711229
HF Energy	-491.710457
Nuclear repulsion energy	79.772868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3542	207.70
2	A'	2037	1973	656.25
3	A'	877	849	1.59
4	A'	670	649	342.81
5	A'	461	446	64.05
6	A"	487	472	3.03

Atom	x (Å)	y (Å)
N1	-0.157	1.689
C2	0.000	0.495
S3	0.037	-1.077
H4	0.514	2.439

	N1	C2	S3	H4
N1		1.2039	2.7731	1.0064
C2	1.2039		1.5731	2.0105
S3	2.7731	1.5731		3.5487
H4	1.0064	2.0105	3.5487

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

using model chemistry: TPSSh/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	-491.705925
Energy at 298.15K
HF Energy	-491.705925
Nuclear repulsion energy	79.832281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3888	3764	678.61
2	Σ	2154	2086	700.04
3	Σ	859	831	24.99
4	Π	484	469	8.28
4	Π	484	469	8.28
5	Π	495i	480i	144.46
5	Π	495i	480i	144.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.676
C2	0.000	0.000	-0.497
S3	0.000	0.000	1.087
H4	0.000	0.000	-2.667

	N1	C2	S3	H4
N1		1.1788	2.7629	0.9910
C2	1.1788		1.5841	2.1698
S3	2.7629	1.5841		3.7538
H4	0.9910	2.1698	3.7538

Number	Element	Mulliken
1	N	-0.148
2	C	0.079
3	S	-0.133
4	H	0.202

	x	y	z	Total
	1.107	1.688	0.000	2.018
CHELPG
AIM
ESP

	x	y	z
x	3.244	-0.193	0.000
y	-0.193	9.216	0.000
z	0.000	0.000	3.099

<r²>	60.690
(<r²>)^1/2	7.790