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	hartrees
Energy at 0K	-1918.365186
Energy at 298.15K
HF Energy	-1918.365186
Nuclear repulsion energy	529.146120

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'	3101	2998	5.53	94.91	0.05	0.09
2	A'	1462	1413	6.08	5.50	0.74	0.85
3	A'	1306	1262	10.95	3.52	0.66	0.80
4	A'	1051	1016	13.63	2.50	0.18	0.30
5	A'	786	760	28.01	23.18	0.41	0.59
6	A'	718	694	150.52	0.50	0.18	0.30
7	A'	540	522	21.87	9.96	0.08	0.15
8	A'	372	359	2.45	10.93	0.14	0.24
9	A'	302	292	0.94	4.05	0.74	0.85
10	A'	236	228	0.01	2.96	0.69	0.81
11	A'	150	145	0.62	0.68	0.62	0.77
12	A"	3165	3059	0.04	51.39	0.75	0.86
13	A"	1225	1184	12.26	2.19	0.75	0.86
14	A"	964	932	45.50	1.22	0.75	0.86
15	A"	686	664	106.27	5.10	0.75	0.86
16	A"	331	320	1.84	2.71	0.75	0.86
17	A"	238	230	0.62	1.89	0.75	0.86
18	A"	106	102	1.03	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.280	0.000
C2	-1.256	0.374	0.000
Cl3	-2.080	-1.215	0.000
Cl4	0.871	1.982	0.000
Cl5	0.871	-0.552	1.462
Cl6	0.871	-0.552	-1.462
H7	-1.571	0.909	0.890
H8	-1.571	0.909	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5264	2.7832	1.8060	1.7874	1.7874	2.1375	2.1375
C2	1.5264		1.7906	2.6662	2.7427	2.7427	1.0852	1.0852
Cl3	2.7832	1.7906		4.3510	3.3600	3.3600	2.3585	2.3585
Cl4	1.8060	2.6662	4.3510		2.9254	2.9254	2.8125	2.8125
Cl5	1.7874	2.7427	3.3600	2.9254		2.9246	2.9029	3.6926
Cl6	1.7874	2.7427	3.3600	2.9254	2.9246		3.6926	2.9029
H7	2.1375	1.0852	2.3585	2.8125	2.9029	3.6926		1.7809
H8	2.1375	1.0852	2.3585	2.8125	3.6926	2.9029	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.850	C1	C2	H7	108.691
C1	C2	H8	108.691	C2	C1	Cl4	105.975
C2	C1	Cl5	111.476	C2	C1	Cl6	111.476
Cl3	C2	H7	107.658	Cl3	C2	H8	107.658
Cl4	C1	Cl5	108.999	Cl4	C1	Cl6	108.999
Cl5	C1	Cl6	109.795	H7	C2	H8	110.276

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

using model chemistry: B3LYP/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	0.060
2	C	-0.094
3	Cl	-0.120
4	Cl	-0.063
5	Cl	-0.044
6	Cl	-0.044
7	H	0.153
8	H	0.153

	x	y	z	Total
	-0.711	1.249	0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	10.019	1.300	0.000
y	1.300	11.613	0.000
z	0.000	0.000	10.123

<r²>	345.582
(<r²>)^1/2	18.590

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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