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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	-498.150596
Energy at 298.15K	-498.150462
HF Energy	-497.810192
Nuclear repulsion energy	38.487127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2970	2813	59.38
2	A'	1253	1187	5.57
3	A'	822	779	93.65

Atom	x (Å)	y (Å)
C1	0.045	1.201
Cl2	0.045	-0.508
H3	-1.043	1.426

	C1	Cl2	H3
C1		1.7093	1.1117
Cl2	1.7093		2.2194
H3	1.1117	2.2194

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-31G(2df,p)

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	-498.145099
Energy at 298.15K	-498.144953
HF Energy	-497.835614
Nuclear repulsion energy	38.839084

	C1	Cl2	H3
C1		1.6729	1.0830
Cl2	1.6729		2.4693
H3	1.0830	2.4693

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")