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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	-436.768726
Energy at 298.15K	-436.768536
HF Energy	-436.768726
Nuclear repulsion energy	38.856721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3017	7.69
2	A'	1226	1168	19.21
3	A'	865	824	74.57

Atom	x (Å)	y (Å)
C1	0.035	1.057
H2	-0.766	1.798
S3	0.035	-0.509

	C1	H2	S3
C1		1.0910	1.5657
H2	1.0910		2.4414
S3	1.5657	2.4414

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

using model chemistry: wB97X-D/cc-pVDZ

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	-436.756088
Energy at 298.15K
HF Energy	-436.756088
Nuclear repulsion energy	38.998358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3433	3270	36.67
2	Σ	1239	1180	18.62
3	Π	749	714	44.71
3	Π	869i	828i	148.65

Number	Element	Mulliken
1	C	-0.199
2	H	0.190
3	S	0.009

	x	y	z	Total
	-1.125	0.560	0.000	1.257
CHELPG
AIM
ESP

	x	y	z
x	2.991	0.084	0.000
y	0.084	6.469	0.000
z	0.000	0.000	2.453

<r²>	26.388
(<r²>)^1/2	5.137