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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	-498.560650
Energy at 298.15K	-498.560504
HF Energy	-498.560650
Nuclear repulsion energy	38.454019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2786	2767	88.67
2	A'	1197	1189	6.44
3	A'	793	787	73.19

Atom	x (Å)	y (Å)
C1	0.046	1.202
Cl2	0.046	-0.508
H3	-1.057	1.420

	C1	Cl2	H3
C1		1.7093	1.1240
Cl2	1.7093		2.2205
H3	1.1240	2.2205

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-498.556822
Energy at 298.15K	-498.556660
HF Energy	-498.556822
Nuclear repulsion energy	38.997934

Number	Element	Mulliken
1	C	-0.174
2	Cl	0.067
3	H	0.107

	x	y	z	Total
	-1.369	-0.776	0.000	1.573
CHELPG
AIM
ESP

	x	y	z
x	3.076	-0.254	0.000
y	-0.254	5.256	0.000
z	0.000	0.000	2.491

<r²>	28.227
(<r²>)^1/2	5.313

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")