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	hartrees
Energy at 0K	-1419.359950
Energy at 298.15K	-1419.361565
HF Energy	-1419.359950
Nuclear repulsion energy	260.327172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3181	3086	1.55	65.80	0.19	0.32
2	A₁	661	641	3.98	14.88	0.02	0.03
3	A₁	361	351	0.22	8.22	0.13	0.23
4	E	1207	1171	21.16	2.09	0.75	0.86
4	E	1207	1171	21.16	2.08	0.75	0.86
5	E	733	711	166.89	4.56	0.75	0.86
5	E	733	711	166.89	4.56	0.75	0.86
6	E	257	249	0.00	3.00	0.75	0.86
6	E	257	249	0.00	3.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
H2	0.000	0.000	1.551
Cl3	0.000	1.704	-0.085
Cl4	1.475	-0.852	-0.085
Cl5	-1.475	-0.852	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0900	1.7890	1.7890	1.7890
H2	1.0900		2.3618	2.3618	2.3618
Cl3	1.7890	2.3618		2.9510	2.9510
Cl4	1.7890	2.3618	2.9510		2.9510
Cl5	1.7890	2.3618	2.9510	2.9510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.761	H2	C1	Cl4	107.761
H2	C1	Cl5	107.761	Cl3	C1	Cl4	111.126
Cl3	C1	Cl5	111.126	Cl4	C1	Cl5	111.126

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.461
2	H	0.080
3	Cl	0.127
4	Cl	0.127
5	Cl	0.127

	x	y	z	Total
	0.000	0.000	1.110	1.110
CHELPG
AIM
ESP

	x	y	z
x	9.349	0.000	0.000
y	0.000	9.350	-0.000
z	0.000	-0.000	6.481

<r²>	179.484
(<r²>)^1/2	13.397

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)