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	hartrees
Energy at 0K	-1917.565409
Energy at 298.15K
HF Energy	-1917.565409
Nuclear repulsion energy	533.283708

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'	3120	2994	5.95	93.83	0.07	0.12
2	A'	1450	1391	6.55	6.46	0.70	0.83
3	A'	1332	1277	11.11	3.03	0.70	0.82
4	A'	1088	1044	14.33	2.69	0.19	0.32
5	A'	831	797	43.19	22.42	0.46	0.63
6	A'	767	736	161.45	0.49	0.05	0.10
7	A'	562	539	22.76	8.27	0.11	0.20
8	A'	391	375	2.17	9.92	0.18	0.30
9	A'	316	304	1.12	4.58	0.75	0.86
10	A'	249	239	0.01	3.60	0.72	0.84
11	A'	156	149	0.70	0.72	0.68	0.81
12	A"	3190	3060	0.16	57.67	0.75	0.86
13	A"	1246	1196	11.65	3.33	0.75	0.86
14	A"	985	945	71.24	1.77	0.75	0.86
15	A"	730	700	113.16	5.19	0.75	0.86
16	A"	343	329	1.66	3.44	0.75	0.86
17	A"	252	242	0.52	2.30	0.75	0.86
18	A"	116	111	1.11	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.279	0.000
C2	-1.248	0.370	0.000
Cl3	-2.060	-1.205	0.000
Cl4	0.863	1.967	0.000
Cl5	0.863	-0.549	1.452
Cl6	0.863	-0.549	-1.452
H7	-1.561	0.909	0.893
H8	-1.561	0.909	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5238	2.7652	1.7873	1.7727	1.7727	2.1353	2.1353
C2	1.5238		1.7717	2.6463	2.7217	2.7217	1.0891	1.0891
Cl3	2.7652	1.7717		4.3126	3.3287	3.3287	2.3482	2.3482
Cl4	1.7873	2.6463	4.3126		2.9049	2.9049	2.7911	2.7911
Cl5	1.7727	2.7217	3.3287	2.9049		2.9044	2.8837	3.6744
Cl6	1.7727	2.7217	3.3287	2.9049	2.9044		3.6744	2.8837
H7	2.1353	1.0891	2.3482	2.7911	2.8837	3.6744		1.7854
H8	2.1353	1.0891	2.3482	2.7911	3.6744	2.8837	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.875	C1	C2	H7	108.472
C1	C2	H8	108.472	C2	C1	Cl4	105.839
C2	C1	Cl5	111.079	C2	C1	Cl6	111.079
Cl3	C2	H7	107.945	Cl3	C2	H8	107.945
Cl4	C1	Cl5	109.368	Cl4	C1	Cl6	109.368
Cl5	C1	Cl6	110.006	H7	C2	H8	110.110

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

using model chemistry: PBE1PBE/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	-0.426
2	C	-0.252
3	Cl	-0.028
4	Cl	0.069
5	Cl	0.089
6	Cl	0.089
7	H	0.230
8	H	0.230

	x	y	z	Total
	-0.791	1.320	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	8.488	1.334	0.000
y	1.334	10.551	0.000
z	0.000	0.000	8.904

<r²>	341.208
(<r²>)^1/2	18.472

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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