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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-498.072648
Energy at 298.15K	-498.072515
HF Energy	-497.798979
Nuclear repulsion energy	38.394075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2960	2786	106.92
2	A'	1274	1200	7.06
3	A'	822	774	105.58

Atom	x (Å)	y (Å)
C1	0.045	1.204
Cl2	0.045	-0.510
H3	-1.040	1.438

	C1	Cl2	H3
C1		1.7135	1.1106
Cl2	1.7135		2.2294
H3	1.1106	2.2294

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-31G**

States and conformations

State 1 (¹A^')

State 2 (³A^")

	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	-498.071738
Energy at 298.15K	-498.071599
HF Energy	-497.827661
Nuclear repulsion energy	38.735497

	C1	Cl2	H3
C1		1.6785	1.0806
Cl2	1.6785		2.4710
H3	1.0806	2.4710

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")