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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	-498.086855
Energy at 298.15K	-498.086731
HF Energy	-497.831714
Nuclear repulsion energy	38.645541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	2798	76.39
2	A'	1295	1203	4.90
3	A'	844	785	130.53

Atom	x (Å)	y (Å)
C1	0.045	1.194
Cl2	0.045	-0.506
H3	-1.034	1.441

	C1	Cl2	H3
C1		1.7008	1.1065
Cl2	1.7008		2.2265
H3	1.1065	2.2265

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CID/6-311G*

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	-498.090291
Energy at 298.15K	-498.090154
HF Energy	-497.857321
Nuclear repulsion energy	38.735658

	C1	Cl2	H3
C1		1.6782	1.0820
Cl2	1.6782		2.4723
H3	1.0820	2.4723

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CID/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")