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	hartrees
Energy at 0K	-1419.374121
Energy at 298.15K	-1419.374009
HF Energy	-1419.374121
Nuclear repulsion energy	260.447434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2350	2271	0.59
2	A₁	643	621	4.00
3	A₁	363	351	0.08
4	E	933	902	64.42
4	E	933	902	64.41
5	E	706	682	164.02
5	E	706	682	164.01
6	E	262	253	0.03
6	E	262	253	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.453
H2	0.000	0.000	1.535
Cl3	0.000	1.704	-0.083
Cl4	1.476	-0.852	-0.083
Cl5	-1.476	-0.852	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0820	1.7868	1.7868	1.7868
H2	1.0820		2.3503	2.3503	2.3503
Cl3	1.7868	2.3503		2.9522	2.9522
Cl4	1.7868	2.3503	2.9522		2.9522
Cl5	1.7868	2.3503	2.9522	2.9522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.463	D2	C1	Cl4	107.463
D2	C1	Cl5	107.463	Cl3	C1	Cl4	111.403
Cl3	C1	Cl5	111.403	Cl4	C1	Cl5	111.403

All results from a given calculation for CDCl₃ (trichloromethane-d)

using model chemistry: B3LYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.441
2	H	0.341
3	Cl	0.033
4	Cl	0.033
5	Cl	0.033

	x	y	z	Total
	0.000	0.000	1.247	1.247
CHELPG
AIM
ESP

	x	y	z
x	7.288	0.000	0.000
y	0.000	7.288	-0.000
z	0.000	-0.000	3.791

<r²>	179.934
(<r²>)^1/2	13.414

All results from a given calculation for CDCl3 (trichloromethane-d)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CDCl₃ (trichloromethane-d)