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	hartrees
Energy at 0K	-1917.550342
Energy at 298.15K
HF Energy	-1917.550342
Nuclear repulsion energy	532.750670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3119	2999	5.63	95.05	0.04	0.07
2	A'	1428	1373	8.50	4.79	0.75	0.86
3	A'	1291	1241	7.26	3.33	0.43	0.60
4	A'	1096	1054	11.93	2.11	0.24	0.39
5	A'	826	794	33.99	22.06	0.42	0.59
6	A'	769	740	138.23	1.48	0.18	0.30
7	A'	563	542	18.01	13.29	0.04	0.07
8	A'	387	372	2.07	9.75	0.11	0.20
9	A'	312	300	0.88	2.45	0.73	0.85
10	A'	242	233	0.02	1.87	0.60	0.75
11	A'	151	145	0.55	0.55	0.53	0.70
12	A"	3198	3075	0.50	44.60	0.75	0.86
13	A"	1209	1163	13.48	1.68	0.75	0.86
14	A"	962	925	52.12	1.33	0.75	0.86
15	A"	727	699	87.42	5.22	0.75	0.86
16	A"	336	324	1.26	1.49	0.75	0.86
17	A"	245	236	0.75	1.15	0.75	0.86
18	A"	108	104	1.00	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.283	0.000
C2	-1.260	0.372	0.000
Cl3	-2.051	-1.218	0.000
Cl4	0.863	1.970	0.000
Cl5	0.863	-0.545	1.453
Cl6	0.863	-0.545	-1.453
H7	-1.574	0.910	0.900
H8	-1.574	0.910	-0.900

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5248	2.7578	1.7911	1.7765	1.7765	2.1396	2.1396
C2	1.5248		1.7757	2.6571	2.7305	2.7305	1.0948	1.0948
Cl3	2.7578	1.7757		4.3192	3.3246	3.3246	2.3591	2.3591
Cl4	1.7911	2.6571	4.3192		2.9051	2.9051	2.8058	2.8058
Cl5	1.7765	2.7305	3.3246	2.9051		2.9052	2.8921	3.6867
Cl6	1.7765	2.7305	3.3246	2.9051	2.9052		3.6867	2.8921
H7	2.1396	1.0948	2.3591	2.8058	2.8921	3.6867		1.7993
H8	2.1396	1.0948	2.3591	2.8058	3.6867	2.8921	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.133	C1	C2	H7	108.403
C1	C2	H8	108.403	C2	C1	Cl4	106.232
C2	C1	Cl5	111.370	C2	C1	Cl6	111.370
Cl3	C2	H7	108.193	Cl3	C2	H8	108.193
Cl4	C1	Cl5	109.031	Cl4	C1	Cl6	109.031
Cl5	C1	Cl6	109.702	H7	C2	H8	110.522

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: PBE1PBE/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	-0.821
2	C	0.506
3	Cl	-0.002
4	Cl	0.087
5	Cl	0.086
6	Cl	0.086
7	H	0.029
8	H	0.029

	x	y	z	Total
	-0.742	1.229	0.000	1.436
CHELPG
AIM
ESP

	x	y	z
x	11.554	1.200	0.000
y	1.200	12.668	0.000
z	0.000	0.000	11.483

<r²>	340.986
(<r²>)^1/2	18.466

All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)