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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	-490.995933
Energy at 298.15K	-490.996684
HF Energy	-490.462716
Nuclear repulsion energy	79.689215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3562	250.87
2	A'	2042	1951	756.33
3	A'	873	834	4.08
4	A'	629	601	371.21
5	A'	455	435	131.96
6	A"	495	473	1.68

Atom	x (Å)	y (Å)
N1	-0.143	1.692
C2	0.000	0.499
S3	0.029	-1.079
H4	0.537	2.428

	N1	C2	S3	H4
N1		1.2022	2.7770	1.0022
C2	1.2022		1.5782	2.0025
S3	2.7770	1.5782		3.5437
H4	1.0022	2.0025	3.5437

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

using model chemistry: QCISD/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	-490.992424
Energy at 298.15K
HF Energy	-490.461856
Nuclear repulsion energy	79.690851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3924	3750	737.75
2	Σ	2173	2077	766.64
3	Σ	845	807	41.60
4	Π	492	470	6.40
4	Π	492	470	6.40
5	Π	426i	407i	146.84
5	Π	426i	407i	146.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.503
S3	0.000	0.000	1.090
H4	0.000	0.000	-2.667

	N1	C2	S3	H4
N1		1.1747	2.7678	0.9886
C2	1.1747		1.5931	2.1633
S3	2.7678	1.5931		3.7564
H4	0.9886	2.1633	3.7564