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	hartrees
Energy at 0K	-1906.048600
Energy at 298.15K
HF Energy	-1906.048600
Nuclear repulsion energy	531.325491

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'	3296	2975	3.48	75.22	0.10	0.18
2	A'	1630	1471	10.99	12.33	0.75	0.86
3	A'	1470	1327	7.88	3.89	0.67	0.80
4	A'	1094	988	8.78	4.63	0.42	0.59
5	A'	878	793	46.07	38.48	0.56	0.72
6	A'	785	708	109.68	2.51	0.09	0.17
7	A'	580	524	20.38	14.10	0.11	0.20
8	A'	405	366	1.56	14.31	0.18	0.30
9	A'	329	297	0.89	5.80	0.73	0.84
10	A'	261	236	0.09	3.66	0.65	0.79
11	A'	168	152	0.76	0.69	0.69	0.81
12	A"	3365	3037	1.77	55.81	0.75	0.86
13	A"	1395	1259	10.13	8.53	0.75	0.86
14	A"	1072	968	49.39	2.44	0.75	0.86
15	A"	779	703	82.21	15.08	0.75	0.86
16	A"	362	326	0.90	2.86	0.75	0.86
17	A"	267	241	1.30	2.36	0.75	0.86
18	A"	118	106	1.83	1.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.286	0.000
C2	-1.266	0.368	0.000
Cl3	-2.055	-1.234	0.000
Cl4	0.865	1.978	0.000
Cl5	0.865	-0.540	1.457
Cl6	0.865	-0.540	-1.457
H7	-1.584	0.893	0.884
H8	-1.584	0.893	-0.884

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5348	2.7755	1.7942	1.7789	1.7789	2.1386	2.1386
C2	1.5348		1.7858	2.6709	2.7365	2.7365	1.0762	1.0762
Cl3	2.7755	1.7858		4.3411	3.3367	3.3367	2.3515	2.3515
Cl4	1.7942	2.6709	4.3411		2.9090	2.9090	2.8202	2.8202
Cl5	1.7789	2.7365	3.3367	2.9090		2.9149	2.8946	3.6784
Cl6	1.7789	2.7365	3.3367	2.9090	2.9149		3.6784	2.8946
H7	2.1386	1.0762	2.3515	2.8202	2.8946	3.6784		1.7674
H8	2.1386	1.0762	2.3515	2.8202	3.6784	2.8946	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.190	C1	C2	H7	108.708
C1	C2	H8	108.708	C2	C1	Cl4	106.439
C2	C1	Cl5	111.127	C2	C1	Cl6	111.127
Cl3	C2	H7	107.917	Cl3	C2	H8	107.917
Cl4	C1	Cl5	109.004	Cl4	C1	Cl6	109.004
Cl5	C1	Cl6	110.033	H7	C2	H8	110.398

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

using model chemistry: HF/3-21G*

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	-0.397
2	C	-0.470
3	Cl	-0.011
4	Cl	0.071
5	Cl	0.093
6	Cl	0.093
7	H	0.310
8	H	0.310

	x	y	z	Total
	-0.960	1.510	0.000	1.789
CHELPG
AIM
ESP

	x	y	z
x	7.223	1.193	0.000
y	1.193	9.436	0.000
z	0.000	0.000	7.964

<r²>	344.063
(<r²>)^1/2	18.549

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

using model chemistry: HF/3-21G*

States and conformations

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