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

	hartrees
Energy at 0K	-436.223943
Energy at 298.15K	-436.223748
HF Energy	-435.926622
Nuclear repulsion energy	40.281345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3022	33.48
2	A'	1725	1641	264.57
3	A'	787	749	172.69

Atom	x (Å)	y (Å)
C1	0.034	1.009
H2	-0.755	1.757
S3	0.034	-0.488

	C1	H2	S3
C1		1.0868	1.4978
H2	1.0868		2.3796
S3	1.4978	2.3796

All results from a given calculation for HCS (Thioformyl radical)

using model chemistry: MP2/Def2TZVPP

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	-436.213720
Energy at 298.15K
HF Energy	-435.915475
Nuclear repulsion energy	40.309040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3511	3341	5.92
2	Σ	1715	1632	298.11
3	Π	1129	1074	30.42
3	Π	807i	768i	156.24

	C1	H2	S3
C1		0.9815	1.5127
H2	0.9815		2.4942
S3	1.5127	2.4942