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	hartrees
Energy at 0K	-1917.642786
Energy at 298.15K
HF Energy	-1917.642786
Nuclear repulsion energy	532.990463

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'	3118	2995	5.99	94.81	0.07	0.12
2	A'	1451	1394	6.50	6.46	0.70	0.83
3	A'	1332	1279	11.36	3.18	0.69	0.82
4	A'	1086	1043	14.33	2.80	0.19	0.32
5	A'	827	794	42.19	23.05	0.46	0.63
6	A'	762	732	164.17	0.47	0.07	0.13
7	A'	560	538	23.13	8.33	0.11	0.20
8	A'	390	374	2.21	10.18	0.17	0.30
9	A'	316	304	1.13	4.67	0.75	0.86
10	A'	248	239	0.01	3.63	0.72	0.84
11	A'	156	150	0.71	0.72	0.67	0.81
12	A"	3187	3061	0.12	58.42	0.75	0.86
13	A"	1246	1197	11.59	3.31	0.75	0.86
14	A"	984	945	70.29	1.79	0.75	0.86
15	A"	726	697	115.61	5.24	0.75	0.86
16	A"	343	330	1.77	3.48	0.75	0.86
17	A"	252	242	0.49	2.34	0.75	0.86
18	A"	116	111	1.10	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.280	0.000
C2	-1.248	0.370	0.000
Cl3	-2.060	-1.206	0.000
Cl4	0.863	1.968	0.000
Cl5	0.863	-0.549	1.453
Cl6	0.863	-0.549	-1.453
H7	-1.562	0.909	0.893
H8	-1.562	0.909	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5235	2.7661	1.7888	1.7740	1.7740	2.1353	2.1353
C2	1.5235		1.7732	2.6476	2.7226	2.7226	1.0889	1.0889
Cl3	2.7661	1.7732		4.3153	3.3299	3.3299	2.3490	2.3490
Cl4	1.7888	2.6476	4.3153		2.9069	2.9069	2.7928	2.7928
Cl5	1.7740	2.7226	3.3299	2.9069		2.9064	2.8846	3.6755
Cl6	1.7740	2.7226	3.3299	2.9069	2.9064		3.6755	2.8846
H7	2.1353	1.0889	2.3490	2.7928	2.8846	3.6755		1.7852
H8	2.1353	1.0889	2.3490	2.7928	3.6755	2.8846	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.865	C1	C2	H7	108.503
C1	C2	H8	108.503	C2	C1	Cl4	105.855
C2	C1	Cl5	111.085	C2	C1	Cl6	111.085
Cl3	C2	H7	107.918	Cl3	C2	H8	107.918
Cl4	C1	Cl5	109.354	Cl4	C1	Cl6	109.354
Cl5	C1	Cl6	110.004	H7	C2	H8	110.114

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

using model chemistry: HSEh1PBE/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	-0.421
2	C	-0.251
3	Cl	-0.029
4	Cl	0.067
5	Cl	0.088
6	Cl	0.088
7	H	0.229
8	H	0.229

	x	y	z	Total
	-0.791	1.319	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	8.520	1.345	0.000
y	1.345	10.592	0.000
z	0.000	0.000	8.933

<r²>	341.559
(<r²>)^1/2	18.481

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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