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	hartrees
Energy at 0K	-1918.222831
Energy at 298.15K
HF Energy	-1918.222831
Nuclear repulsion energy	530.246019

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'	3129	2988	4.15	94.31	0.06	0.11
2	A'	1470	1404	7.03	6.62	0.71	0.83
3	A'	1339	1279	11.30	2.34	0.53	0.69
4	A'	1081	1033	14.29	3.41	0.19	0.32
5	A'	837	799	46.51	21.55	0.50	0.66
6	A'	766	731	133.98	0.77	0.03	0.06
7	A'	559	534	21.86	8.49	0.12	0.21
8	A'	386	369	2.14	9.99	0.18	0.31
9	A'	312	298	1.13	4.46	0.75	0.86
10	A'	243	232	0.06	3.25	0.70	0.82
11	A'	155	148	0.72	0.64	0.65	0.79
12	A"	3200	3056	0.28	52.61	0.75	0.86
13	A"	1249	1193	12.88	4.55	0.75	0.86
14	A"	987	943	58.79	0.66	0.75	0.86
15	A"	733	700	99.21	7.21	0.75	0.86
16	A"	342	327	1.23	2.88	0.75	0.86
17	A"	247	236	0.88	2.03	0.75	0.86
18	A"	110	105	1.39	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.281	0.000
C2	-1.255	0.373	0.000
Cl3	-2.074	-1.213	0.000
Cl4	0.869	1.977	0.000
Cl5	0.869	-0.551	1.460
Cl6	0.869	-0.551	-1.460
H7	-1.569	0.909	0.891
H8	-1.569	0.909	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5264	2.7789	1.7991	1.7842	1.7842	2.1373	2.1373
C2	1.5264		1.7853	2.6613	2.7377	2.7377	1.0866	1.0866
Cl3	2.7789	1.7853		4.3404	3.3515	3.3515	2.3566	2.3566
Cl4	1.7991	2.6613	4.3404		2.9192	2.9192	2.8070	2.8070
Cl5	1.7842	2.7377	3.3515	2.9192		2.9200	2.8984	3.6885
Cl6	1.7842	2.7377	3.3515	2.9192	2.9200		3.6885	2.8984
H7	2.1373	1.0866	2.3566	2.8070	2.8984	3.6885		1.7824
H8	2.1373	1.0866	2.3566	2.8070	3.6885	2.8984	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.869	C1	C2	H7	108.584
C1	C2	H8	108.584	C2	C1	Cl4	106.025
C2	C1	Cl5	111.334	C2	C1	Cl6	111.334
Cl3	C2	H7	107.794	Cl3	C2	H8	107.794
Cl4	C1	Cl5	109.106	Cl4	C1	Cl6	109.106
Cl5	C1	Cl6	109.826	H7	C2	H8	110.197

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

using model chemistry: wB97X-D/TZVP

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	-0.063
2	C	-0.266
3	Cl	-0.069
4	Cl	-0.011
5	Cl	0.011
6	Cl	0.011
7	H	0.194
8	H	0.194

	x	y	z	Total
	-0.799	1.357	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	8.883	1.182	0.000
y	1.182	10.793	0.000
z	0.000	0.000	9.380

<r²>	344.238
(<r²>)^1/2	18.554

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

using model chemistry: wB97X-D/TZVP

States and conformations

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