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	hartrees
Energy at 0K	-1918.032071
Energy at 298.15K
HF Energy	-1918.032071
Nuclear repulsion energy	532.745007

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'	3135	2985	4.24	94.47	0.06	0.11
2	A'	1469	1399	7.20	7.43	0.75	0.86
3	A'	1339	1275	10.70	3.64	0.51	0.67
4	A'	1094	1041	11.30	3.25	0.29	0.45
5	A'	850	809	48.01	20.99	0.49	0.66
6	A'	780	743	129.42	1.59	0.07	0.13
7	A'	564	537	19.66	12.53	0.06	0.11
8	A'	391	372	2.06	9.94	0.17	0.30
9	A'	316	300	1.10	4.04	0.73	0.84
10	A'	246	234	0.09	2.72	0.62	0.76
11	A'	155	148	0.56	0.64	0.61	0.76
12	A"	3207	3054	0.53	54.94	0.75	0.86
13	A"	1248	1188	11.28	4.70	0.75	0.86
14	A"	992	945	59.52	1.49	0.75	0.86
15	A"	747	711	92.09	6.74	0.75	0.86
16	A"	344	328	0.94	2.46	0.75	0.86
17	A"	249	237	1.00	1.79	0.75	0.86
18	A"	108	102	1.27	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.285	0.000
C2	-1.259	0.369	0.000
Cl3	-2.048	-1.221	0.000
Cl4	0.861	1.973	0.000
Cl5	0.861	-0.544	1.455
Cl6	0.861	-0.544	-1.455
H7	-1.573	0.907	0.894
H8	-1.573	0.907	-0.894

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5308	2.7640	1.7883	1.7757	1.7757	2.1408	2.1408
C2	1.5308		1.7749	2.6583	2.7282	2.7282	1.0901	1.0901
Cl3	2.7640	1.7749		4.3200	3.3220	3.3220	2.3566	2.3566
Cl4	1.7883	2.6583	4.3200		2.9072	2.9072	2.8039	2.8039
Cl5	1.7757	2.7282	3.3220	2.9072		2.9090	2.8889	3.6809
Cl6	1.7757	2.7282	3.3220	2.9072	2.9090		3.6809	2.8889
H7	2.1408	1.0901	2.3566	2.8039	2.8889	3.6809		1.7887
H8	2.1408	1.0901	2.3566	2.8039	3.6809	2.8889	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.266	C1	C2	H7	108.363
C1	C2	H8	108.363	C2	C1	Cl4	106.177
C2	C1	Cl5	110.979	C2	C1	Cl6	110.979
Cl3	C2	H7	108.298	Cl3	C2	H8	108.298
Cl4	C1	Cl5	109.312	Cl4	C1	Cl6	109.312
Cl5	C1	Cl6	109.991	H7	C2	H8	110.248

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

using model chemistry: M06-2X/6-31+G**

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	-0.572
2	C	-0.438
3	Cl	0.078
4	Cl	0.129
5	Cl	0.154
6	Cl	0.154
7	H	0.248
8	H	0.248

	x	y	z	Total
	-0.837	1.342	0.000	1.582
CHELPG
AIM
ESP

	x	y	z
x	9.790	1.143	0.000
y	1.143	11.350	0.000
z	0.000	0.000	10.159

<r²>	341.453
(<r²>)^1/2	18.478

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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