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	hartrees
Energy at 0K	-1918.253464
Energy at 298.15K
HF Energy	-1918.253464
Nuclear repulsion energy	533.562024

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'	3119	2980	4.93	91.29	0.05	0.09
2	A'	1470	1404	7.21	5.62	0.71	0.83
3	A'	1323	1264	9.54	1.63	0.68	0.81
4	A'	1077	1028	12.15	1.85	0.30	0.46
5	A'	838	800	37.33	18.51	0.47	0.64
6	A'	772	737	125.69	0.87	0.06	0.11
7	A'	562	537	18.07	9.05	0.08	0.14
8	A'	388	370	1.82	8.38	0.15	0.26
9	A'	312	298	0.82	2.98	0.75	0.86
10	A'	242	231	0.04	2.37	0.68	0.81
11	A'	154	147	0.55	0.54	0.62	0.77
12	A"	3189	3046	0.17	47.19	0.75	0.86
13	A"	1239	1184	11.38	2.62	0.75	0.86
14	A"	980	936	51.02	0.76	0.75	0.86
15	A"	736	703	86.78	5.51	0.75	0.86
16	A"	339	324	1.25	2.04	0.75	0.86
17	A"	246	235	0.81	1.43	0.75	0.86
18	A"	108	103	1.10	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.281	0.000
C2	-1.257	0.369	0.000
Cl3	-2.060	-1.209	0.000
Cl4	0.865	1.963	0.000
Cl5	0.865	-0.545	1.449
Cl6	0.865	-0.545	-1.449
H7	-1.570	0.907	0.890
H8	-1.570	0.907	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5278	2.7641	1.7849	1.7713	1.7713	2.1363	2.1363
C2	1.5278		1.7703	2.6541	2.7270	2.7270	1.0863	1.0863
Cl3	2.7641	1.7703		4.3147	3.3310	3.3310	2.3471	2.3471
Cl4	1.7849	2.6541	4.3147		2.8964	2.8964	2.7996	2.7996
Cl5	1.7713	2.7270	3.3310	2.8964		2.8983	2.8893	3.6754
Cl6	1.7713	2.7270	3.3310	2.8964	2.8983		3.6754	2.8893
H7	2.1363	1.0863	2.3471	2.7996	2.8893	3.6754		1.7805
H8	2.1363	1.0863	2.3471	2.7996	3.6754	2.8893	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.674	C1	C2	H7	108.434
C1	C2	H8	108.434	C2	C1	Cl4	106.234
C2	C1	Cl5	111.288	C2	C1	Cl6	111.288
Cl3	C2	H7	108.102	Cl3	C2	H8	108.102
Cl4	C1	Cl5	109.068	Cl4	C1	Cl6	109.068
Cl5	C1	Cl6	109.792	H7	C2	H8	110.075

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.098
2	C	-0.131
3	Cl	-0.100
4	Cl	-0.054
5	Cl	-0.038
6	Cl	-0.038
7	H	0.132
8	H	0.132

	x	y	z	Total
	-0.733	1.247	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	9.997	1.158	0.000
y	1.158	11.469	0.000
z	0.000	0.000	10.171

<r²>	340.126
(<r²>)^1/2	18.442

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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