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	hartrees
Energy at 0K	-1918.073963
Energy at 298.15K
HF Energy	-1918.073963
Nuclear repulsion energy	520.673531

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'	3044	3020	4.78	94.13	0.08	0.14
2	A'	1446	1434	4.24	10.87	0.74	0.85
3	A'	1291	1281	16.78	5.71	0.60	0.75
4	A'	1003	995	18.37	6.22	0.16	0.28
5	A'	740	734	27.04	27.20	0.38	0.55
6	A'	666	661	187.68	0.29	0.74	0.85
7	A'	512	508	32.86	10.55	0.09	0.17
8	A'	354	351	4.04	14.86	0.14	0.24
9	A'	291	289	1.66	5.98	0.74	0.85
10	A'	229	227	0.01	3.89	0.71	0.83
11	A'	145	144	0.86	0.88	0.63	0.78
12	A"	3110	3085	0.07	64.91	0.75	0.86
13	A"	1206	1196	11.88	5.87	0.75	0.86
14	A"	945	937	52.62	2.52	0.75	0.86
15	A"	637	632	143.38	5.00	0.75	0.86
16	A"	322	319	2.64	3.24	0.75	0.86
17	A"	231	229	0.56	2.72	0.75	0.86
18	A"	105	104	1.10	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.277	0.000
C2	-1.267	0.382	0.000
Cl3	-2.121	-1.223	0.000
Cl4	0.886	2.014	0.000
Cl5	0.886	-0.566	1.487
Cl6	0.886	-0.566	-1.487
H7	-1.581	0.924	0.901
H8	-1.581	0.924	-0.901

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5447	2.8264	1.8412	1.8159	1.8159	2.1619	2.1619
C2	1.5447		1.8178	2.7013	2.7827	2.7827	1.0974	1.0974
Cl3	2.8264	1.8178		4.4178	3.4179	3.4179	2.3899	2.3899
Cl4	1.8412	2.7013	4.4178		2.9786	2.9786	2.8435	2.8435
Cl5	1.8159	2.7827	3.4179	2.9786		2.9743	2.9416	3.7430
Cl6	1.8159	2.7827	3.4179	2.9786	2.9743		3.7430	2.9416
H7	2.1619	1.0974	2.3899	2.8435	2.9416	3.7430		1.8010
H8	2.1619	1.0974	2.3899	2.8435	3.7430	2.9416	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.156	C1	C2	H7	108.639
C1	C2	H8	108.639	C2	C1	Cl4	105.510
C2	C1	Cl5	111.544	C2	C1	Cl6	111.544
Cl3	C2	H7	107.550	Cl3	C2	H8	107.550
Cl4	C1	Cl5	109.067	Cl4	C1	Cl6	109.067
Cl5	C1	Cl6	109.967	H7	C2	H8	110.285

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

using model chemistry: BLYP/6-31G*

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	-0.244
2	C	-0.318
3	Cl	-0.023
4	Cl	0.029
5	Cl	0.058
6	Cl	0.058
7	H	0.221
8	H	0.221

	x	y	z	Total
	-0.800	1.288	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	8.729	1.456	0.000
y	1.456	10.641	0.000
z	0.000	0.000	9.092

<r²>	355.673
(<r²>)^1/2	18.859

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

using model chemistry: BLYP/6-31G*

States and conformations

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