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	hartrees
Energy at 0K	-1896.438547
Energy at 298.15K
HF Energy	-1896.382522
Nuclear repulsion energy	516.025541

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'	3382	3382	5.17	42.83	0.12	0.22
2	A'	1601	1601	1.15	11.93	0.75	0.86
3	A'	1398	1398	9.27	4.91	0.25	0.40
4	A'	1144	1144	21.64	5.11	0.21	0.35
5	A'	938	938	62.30	18.12	0.55	0.71
6	A'	864	864	70.34	2.28	0.18	0.31
7	A'	565	565	23.07	12.14	0.06	0.11
8	A'	382	382	4.93	7.99	0.24	0.39
9	A'	297	297	4.97	4.13	0.74	0.85
10	A'	226	226	1.14	3.65	0.69	0.82
11	A'	138	138	0.85	0.61	0.69	0.81
12	A"	3505	3505	6.73	33.69	0.75	0.86
13	A"	1300	1300	29.04	7.71	0.75	0.86
14	A"	1036	1036	51.32	2.65	0.75	0.86
15	A"	823	823	56.70	8.29	0.75	0.86
16	A"	316	316	0.02	2.73	0.75	0.86
17	A"	227	227	3.10	2.18	0.75	0.86
18	A"	87	87	2.77	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.305	0.000
C2	-1.310	0.375	0.000
Cl3	-2.075	-1.284	0.000
Cl4	0.879	2.054	0.000
Cl5	0.879	-0.558	1.509
Cl6	0.879	-0.558	-1.509
H7	-1.642	0.914	0.907
H8	-1.642	0.914	-0.907

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5775	2.8295	1.8529	1.8436	1.8436	2.1991	2.1991
C2	1.5775		1.8271	2.7585	2.8177	2.8177	1.1065	1.1065
Cl3	2.8295	1.8271		4.4573	3.3953	3.3953	2.4171	2.4171
Cl4	1.8529	2.7585	4.4573		3.0169	3.0169	2.9120	2.9120
Cl5	1.8436	2.8177	3.3953	3.0169		3.0184	2.9810	3.7900
Cl6	1.8436	2.8177	3.3953	3.0169	3.0184		3.7900	2.9810
H7	2.1991	1.1065	2.4171	2.9120	2.9810	3.7900		1.8147
H8	2.1991	1.1065	2.4171	2.9120	3.7900	2.9810	1.8147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.213	C1	C2	H7	108.771
C1	C2	H8	108.771	C2	C1	Cl4	106.777
C2	C1	Cl5	110.653	C2	C1	Cl6	110.653
Cl3	C2	H7	108.453	Cl3	C2	H8	108.453
Cl4	C1	Cl5	109.402	Cl4	C1	Cl6	109.402
Cl5	C1	Cl6	109.892	H7	C2	H8	110.175

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	0.118
2	C	-0.079
3	Cl	-0.104
4	Cl	-0.074
5	Cl	-0.061
6	Cl	-0.061
7	H	0.130
8	H	0.130

	x	y	z	Total
	-1.214	1.647	0.000	2.046
CHELPG
AIM
ESP

	x	y	z
x	3.209	0.911	-0.000
y	0.911	5.823	0.001
z	-0.000	0.001	4.507

<r²>	358.763
(<r²>)^1/2	18.941

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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