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	hartrees
Energy at 0K	-1917.412744
Energy at 298.15K
HF Energy	-1917.412744
Nuclear repulsion energy	526.472942

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'	3035	3001	4.39	109.61	0.05	0.10
2	A'	1404	1388	6.59	6.75	0.73	0.85
3	A'	1270	1256	10.73	3.52	0.54	0.70
4	A'	1031	1020	18.14	5.96	0.15	0.26
5	A'	763	755	27.38	24.78	0.41	0.58
6	A'	699	691	176.93	0.54	0.75	0.86
7	A'	529	523	26.60	9.55	0.10	0.18
8	A'	364	360	3.16	12.83	0.16	0.28
9	A'	297	293	1.47	5.25	0.75	0.86
10	A'	231	228	0.01	3.70	0.71	0.83
11	A'	146	144	0.80	0.77	0.63	0.77
12	A"	3103	3069	0.09	60.08	0.75	0.86
13	A"	1188	1175	12.81	3.98	0.75	0.86
14	A"	937	926	54.89	0.62	0.75	0.86
15	A"	661	653	127.71	5.87	0.75	0.86
16	A"	326	322	1.88	3.22	0.75	0.86
17	A"	233	230	0.48	2.46	0.75	0.86
18	A"	106	105	1.04	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.278	0.000
C2	-1.254	0.379	0.000
Cl3	-2.089	-1.214	0.000
Cl4	0.873	1.995	0.000
Cl5	0.873	-0.560	1.472
Cl6	0.873	-0.560	-1.472
H7	-1.569	0.920	0.899
H8	-1.569	0.920	-0.899

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5284	2.7921	1.8187	1.7977	1.7977	2.1460	2.1460
C2	1.5284		1.7979	2.6710	2.7516	2.7516	1.0955	1.0955
Cl3	2.7921	1.7979		4.3663	3.3712	3.3712	2.3728	2.3728
Cl4	1.8187	2.6710	4.3663		2.9486	2.9486	2.8151	2.8151
Cl5	1.7977	2.7516	3.3712	2.9486		2.9437	2.9123	3.7113
Cl6	1.7977	2.7516	3.3712	2.9486	2.9437		3.7113	2.9123
H7	2.1460	1.0955	2.3728	2.8151	2.9123	3.7113		1.7978
H8	2.1460	1.0955	2.3728	2.8151	3.7113	2.9123	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.909	C1	C2	H7	108.624
C1	C2	H8	108.624	C2	C1	Cl4	105.553
C2	C1	Cl5	111.384	C2	C1	Cl6	111.384
Cl3	C2	H7	107.697	Cl3	C2	H8	107.697
Cl4	C1	Cl5	109.241	Cl4	C1	Cl6	109.241
Cl5	C1	Cl6	109.917	H7	C2	H8	110.272

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

using model chemistry: PBEPBE/TZVP

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	-0.100
2	C	-0.279
3	Cl	-0.059
4	Cl	-0.001
5	Cl	0.024
6	Cl	0.024
7	H	0.196
8	H	0.196

	x	y	z	Total
	-0.740	1.248	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	9.561	1.341	0.000
y	1.341	11.445	0.000
z	0.000	0.000	9.911

<r²>	348.494
(<r²>)^1/2	18.668

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

using model chemistry: PBEPBE/TZVP

States and conformations

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