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	hartrees
Energy at 0K	-1917.464483
Energy at 298.15K
HF Energy	-1917.464483
Nuclear repulsion energy	529.181946

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'	3024	3004	5.67	104.60	0.05	0.09
2	A'	1400	1390	6.64	5.78	0.75	0.86
3	A'	1247	1238	8.57	3.45	0.67	0.80
4	A'	1026	1019	16.04	3.02	0.16	0.27
5	A'	766	761	22.61	21.38	0.38	0.55
6	A'	706	701	163.90	0.59	0.74	0.85
7	A'	530	527	22.45	10.07	0.07	0.12
8	A'	364	362	2.74	10.99	0.13	0.23
9	A'	295	293	1.18	3.83	0.75	0.86
10	A'	229	228	0.01	3.06	0.71	0.83
11	A'	144	143	0.63	0.71	0.61	0.76
12	A"	3089	3068	0.02	55.29	0.75	0.86
13	A"	1174	1166	12.35	2.09	0.75	0.86
14	A"	927	920	48.26	1.28	0.75	0.86
15	A"	664	659	113.29	3.92	0.75	0.86
16	A"	321	319	1.77	2.73	0.75	0.86
17	A"	231	229	0.52	2.03	0.75	0.86
18	A"	103	102	0.88	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.279	0.000
C2	-1.257	0.376	0.000
Cl3	-2.075	-1.212	0.000
Cl4	0.870	1.983	0.000
Cl5	0.870	-0.555	1.463
Cl6	0.870	-0.555	-1.463
H7	-1.571	0.918	0.898
H8	-1.571	0.918	-0.898

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5295	2.7780	1.8062	1.7879	1.7879	2.1453	2.1453
C2	1.5295		1.7865	2.6654	2.7443	2.7443	1.0951	1.0951
Cl3	2.7780	1.7865		4.3446	3.3528	3.3528	2.3662	2.3662
Cl4	1.8062	2.6654	4.3446		2.9289	2.9289	2.8104	2.8104
Cl5	1.7879	2.7443	3.3528	2.9289		2.9260	2.9063	3.7019
Cl6	1.7879	2.7443	3.3528	2.9289	2.9260		3.7019	2.9063
H7	2.1453	1.0951	2.3662	2.8104	2.9063	3.7019		1.7969
H8	2.1453	1.0951	2.3662	2.8104	3.7019	2.9063	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.582	C1	C2	H7	108.515
C1	C2	H8	108.515	C2	C1	Cl4	105.779
C2	C1	Cl5	111.400	C2	C1	Cl6	111.400
Cl3	C2	H7	107.986	Cl3	C2	H8	107.986
Cl4	C1	Cl5	109.158	Cl4	C1	Cl6	109.158
Cl5	C1	Cl6	109.829	H7	C2	H8	110.248

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.009
2	C	-0.096
3	Cl	-0.105
4	Cl	-0.046
5	Cl	-0.029
6	Cl	-0.029
7	H	0.149
8	H	0.149

	x	y	z	Total
	-0.700	1.191	0.000	1.381
CHELPG
AIM
ESP

	x	y	z
x	10.379	1.347	0.000
y	1.347	11.898	0.000
z	0.000	0.000	10.383

<r²>	345.030
(<r²>)^1/2	18.575

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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