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	hartrees
Energy at 0K	-1917.375870
Energy at 298.15K
HF Energy	-1917.375870
Nuclear repulsion energy	526.791667

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'	3024	3007	4.82	111.57	0.06	0.11
2	A'	1373	1365	6.04	7.78	0.74	0.85
3	A'	1232	1225	9.77	4.51	0.68	0.81
4	A'	1035	1029	20.06	4.35	0.18	0.30
5	A'	771	766	26.90	18.93	0.38	0.55
6	A'	711	707	179.55	0.29	0.71	0.83
7	A'	531	528	26.62	9.93	0.08	0.14
8	A'	367	365	3.03	11.70	0.15	0.26
9	A'	298	296	1.36	4.86	0.75	0.86
10	A'	232	231	0.02	4.10	0.71	0.83
11	A'	145	144	0.69	0.81	0.64	0.78
12	A"	3099	3081	0.03	67.07	0.75	0.86
13	A"	1160	1153	13.59	3.68	0.75	0.86
14	A"	919	913	56.31	2.58	0.75	0.86
15	A"	668	665	126.14	3.54	0.75	0.86
16	A"	326	324	1.81	3.53	0.75	0.86
17	A"	235	234	0.51	2.71	0.75	0.86
18	A"	105	104	0.90	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.282	0.000
C2	-1.264	0.375	0.000
Cl3	-2.079	-1.220	0.000
Cl4	0.872	1.994	0.000
Cl5	0.872	-0.557	1.470
Cl6	0.872	-0.557	-1.470
H7	-1.580	0.924	0.907
H8	-1.580	0.924	-0.907

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5358	2.7875	1.8152	1.7970	1.7970	2.1572	2.1572
C2	1.5358		1.7914	2.6806	2.7557	2.7557	1.1060	1.1060
Cl3	2.7875	1.7914		4.3638	3.3636	3.3636	2.3808	2.3808
Cl4	1.8152	2.6806	4.3638		2.9441	2.9441	2.8253	2.8253
Cl5	1.7970	2.7557	3.3636	2.9441		2.9406	2.9198	3.7225
Cl6	1.7970	2.7557	3.3636	2.9441	2.9406		3.7225	2.9198
H7	2.1572	1.1060	2.3808	2.8253	2.9198	3.7225		1.8133
H8	2.1572	1.1060	2.3808	2.8253	3.7225	2.9198	1.8133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.595	C1	C2	H7	108.386
C1	C2	H8	108.386	C2	C1	Cl4	105.946
C2	C1	Cl5	111.313	C2	C1	Cl6	111.313
Cl3	C2	H7	108.169	Cl3	C2	H8	108.169
Cl4	C1	Cl5	109.179	Cl4	C1	Cl6	109.179
Cl5	C1	Cl6	109.804	H7	C2	H8	110.120

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.324
2	C	0.041
3	Cl	-0.065
4	Cl	0.032
5	Cl	0.049
6	Cl	0.049
7	H	0.109
8	H	0.109

	x	y	z	Total
	-0.746	1.193	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	8.570	1.301	0.000
y	1.301	10.507	0.000
z	0.000	0.000	8.941

<r²>	347.429
(<r²>)^1/2	18.639

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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