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	hartrees
Energy at 0K	-1918.473546
Energy at 298.15K
HF Energy	-1918.473546
Nuclear repulsion energy	537.009527

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'	3123	3123	5.42	96.45	0.05	0.09
2	A'	1456	1456	6.93	5.64	0.73	0.84
3	A'	1302	1302	9.35	1.71	0.68	0.81
4	A'	1084	1084	12.40	1.92	0.27	0.43
5	A'	826	826	31.12	19.47	0.45	0.62
6	A'	770	770	139.88	0.70	0.14	0.25
7	A'	563	563	18.11	9.34	0.07	0.13
8	A'	385	385	1.98	8.48	0.15	0.27
9	A'	307	307	0.94	2.87	0.75	0.86
10	A'	236	236	0.04	2.35	0.69	0.82
11	A'	147	147	0.55	0.51	0.62	0.76
12	A"	3193	3193	0.07	49.78	0.75	0.86
13	A"	1222	1222	11.78	2.60	0.75	0.86
14	A"	969	969	50.69	0.76	0.75	0.86
15	A"	727	727	91.76	5.42	0.75	0.86
16	A"	330	330	0.93	1.98	0.75	0.86
17	A"	241	241	0.77	1.44	0.75	0.86
18	A"	107	107	0.97	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.283	0.000
C2	-1.251	0.368	0.000
Cl3	-2.028	-1.212	0.000
Cl4	0.853	1.959	0.000
Cl5	0.853	-0.541	1.442
Cl6	0.853	-0.541	-1.442
H7	-1.563	0.904	0.890
H8	-1.563	0.904	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5188	2.7380	1.7759	1.7618	1.7618	2.1267	2.1267
C2	1.5188		1.7616	2.6371	2.7080	2.7080	1.0843	1.0843
Cl3	2.7380	1.7616		4.2844	3.2911	3.2911	2.3421	2.3421
Cl4	1.7759	2.6371	4.2844		2.8860	2.8860	2.7828	2.7828
Cl5	1.7618	2.7080	3.2911	2.8860		2.8845	2.8694	3.6558
Cl6	1.7618	2.7080	3.2911	2.8860	2.8845		3.6558	2.8694
H7	2.1267	1.0843	2.3421	2.7828	2.8694	3.6558		1.7790
H8	2.1267	1.0843	2.3421	2.7828	3.6558	2.8694	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.949	C1	C2	H7	108.418
C1	C2	H8	108.418	C2	C1	Cl4	106.078
C2	C1	Cl5	111.057	C2	C1	Cl6	111.057
Cl3	C2	H7	108.405	Cl3	C2	H8	108.405
Cl4	C1	Cl5	109.332	Cl4	C1	Cl6	109.332
Cl5	C1	Cl6	109.895	H7	C2	H8	110.241

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

using model chemistry: B1B95/Def2TZVPP

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	0.095
2	C	-0.189
3	Cl	-0.101
4	Cl	-0.057
5	Cl	-0.039
6	Cl	-0.039
7	H	0.164
8	H	0.164

	x	y	z	Total
	-0.716	1.211	0.000	1.406
CHELPG
AIM
ESP

	x	y	z
x	10.046	1.170	0.000
y	1.170	11.516	0.000
z	0.000	0.000	10.186

<r²>	335.609
(<r²>)^1/2	18.320

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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