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	hartrees
Energy at 0K	-1918.192546
Energy at 298.15K
HF Energy	-1918.192546
Nuclear repulsion energy	526.991793

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'	3116	2999	4.77	91.82	0.05	0.10
2	A'	1466	1411	6.46	6.92	0.75	0.86
3	A'	1328	1278	13.59	4.94	0.47	0.64
4	A'	1053	1014	13.86	4.03	0.16	0.28
5	A'	795	765	34.58	25.96	0.42	0.59
6	A'	723	696	161.84	0.99	0.29	0.45
7	A'	542	521	24.20	12.77	0.07	0.13
8	A'	376	362	2.63	12.33	0.15	0.26
9	A'	306	295	1.11	4.75	0.72	0.84
10	A'	239	230	0.03	2.83	0.63	0.77
11	A'	151	145	0.67	0.72	0.61	0.76
12	A"	3186	3068	0.26	53.59	0.75	0.86
13	A"	1237	1191	12.23	3.79	0.75	0.86
14	A"	975	939	54.93	1.36	0.75	0.86
15	A"	693	667	114.53	6.31	0.75	0.86
16	A"	336	323	1.82	2.70	0.75	0.86
17	A"	242	233	0.74	1.94	0.75	0.86
18	A"	108	104	1.16	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.279	0.000
C2	-1.258	0.376	0.000
Cl3	-2.094	-1.213	0.000
Cl4	0.875	1.988	0.000
Cl5	0.875	-0.557	1.469
Cl6	0.875	-0.557	-1.469
H7	-1.571	0.916	0.893
H8	-1.571	0.916	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5349	2.7988	1.8118	1.7938	1.7938	2.1467	2.1467
C2	1.5349		1.7951	2.6741	2.7529	2.7529	1.0898	1.0898
Cl3	2.7988	1.7951		4.3662	3.3772	3.3772	2.3666	2.3666
Cl4	1.8118	2.6741	4.3662		2.9385	2.9385	2.8169	2.8169
Cl5	1.7938	2.7529	3.3772	2.9385		2.9371	2.9130	3.7060
Cl6	1.7938	2.7529	3.3772	2.9385	2.9371		3.7060	2.9130
H7	2.1467	1.0898	2.3666	2.8169	2.9130	3.7060		1.7869
H8	2.1467	1.0898	2.3666	2.8169	3.7060	2.9130	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.156	C1	C2	H7	108.550
C1	C2	H8	108.550	C2	C1	Cl4	105.776
C2	C1	Cl5	111.347	C2	C1	Cl6	111.347
Cl3	C2	H7	107.714	Cl3	C2	H8	107.714
Cl4	C1	Cl5	109.174	Cl4	C1	Cl6	109.174
Cl5	C1	Cl6	109.906	H7	C2	H8	110.131

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

using model chemistry: B3LYPultrafine/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	-0.154
2	C	-0.512
3	Cl	0.049
4	Cl	0.053
5	Cl	0.053
6	Cl	0.053
7	H	0.229
8	H	0.229

	x	y	z	Total
	-0.788	1.324	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	10.250	1.269	0.000
y	1.269	11.759	0.000
z	0.000	0.000	10.506

<r²>	348.693
(<r²>)^1/2	18.673

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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