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	hartrees
Energy at 0K	-1918.292619
Energy at 298.15K
HF Energy	-1918.292619
Nuclear repulsion energy	526.973504

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'	3106	3014	5.29	94.22	0.04	0.07
2	A'	1433	1391	6.97	4.98	0.75	0.85
3	A'	1288	1250	9.71	4.33	0.43	0.60
4	A'	1063	1031	12.03	2.82	0.21	0.34
5	A'	785	762	29.40	27.10	0.40	0.57
6	A'	720	699	149.30	1.42	0.30	0.47
7	A'	542	526	20.82	14.11	0.05	0.09
8	A'	372	361	2.39	12.16	0.11	0.19
9	A'	303	294	0.86	3.26	0.72	0.84
10	A'	236	229	0.01	2.14	0.59	0.74
11	A'	149	145	0.59	0.63	0.52	0.69
12	A"	3181	3087	0.35	45.69	0.75	0.86
13	A"	1206	1170	12.93	1.61	0.75	0.86
14	A"	953	925	45.25	1.22	0.75	0.86
15	A"	688	668	100.68	6.17	0.75	0.86
16	A"	331	322	1.84	1.79	0.75	0.86
17	A"	239	232	0.62	1.33	0.75	0.86
18	A"	104	101	1.00	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.282	0.000
C2	-1.264	0.377	0.000
Cl3	-2.084	-1.225	0.000
Cl4	0.874	1.991	0.000
Cl5	0.874	-0.553	1.468
Cl6	0.874	-0.553	-1.468
H7	-1.581	0.912	0.900
H8	-1.581	0.912	-0.900

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5311	2.7898	1.8144	1.7959	1.7959	2.1471	2.1471
C2	1.5311		1.7993	2.6792	2.7556	2.7556	1.0937	1.0937
Cl3	2.7898	1.7993		4.3694	3.3702	3.3702	2.3724	2.3724
Cl4	1.8144	2.6792	4.3694		2.9368	2.9368	2.8288	2.8288
Cl5	1.7959	2.7556	3.3702	2.9368		2.9365	2.9150	3.7123
Cl6	1.7959	2.7556	3.3702	2.9368	2.9365		3.7123	2.9150
H7	2.1471	1.0937	2.3724	2.8288	2.9150	3.7123		1.7994
H8	2.1471	1.0937	2.3724	2.8288	3.7123	2.9150	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.550	C1	C2	H7	108.628
C1	C2	H8	108.628	C2	C1	Cl4	106.113
C2	C1	Cl5	111.593	C2	C1	Cl6	111.593
Cl3	C2	H7	107.670	Cl3	C2	H8	107.670
Cl4	C1	Cl5	108.868	Cl4	C1	Cl6	108.868
Cl5	C1	Cl6	109.682	H7	C2	H8	110.704

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.665
2	C	0.730
3	Cl	0.001
4	Cl	0.052
5	Cl	0.057
6	Cl	0.057
7	H	-0.116
8	H	-0.116

	x	y	z	Total
	-0.730	1.240	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	11.842	1.289	0.000
y	1.289	13.033	0.000
z	0.000	0.000	11.774

<r²>	348.300
(<r²>)^1/2	18.663

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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