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	hartrees
Energy at 0K	-1909.547314
Energy at 298.15K
HF Energy	-1909.547314
Nuclear repulsion energy	532.383032

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'	3143	3007	3.41	81.52	0.08	0.14
2	A'	1511	1446	13.63	11.67	0.75	0.86
3	A'	1350	1292	3.93	3.94	0.72	0.84
4	A'	1048	1002	12.07	2.83	0.18	0.31
5	A'	801	766	26.60	22.25	0.43	0.60
6	A'	743	711	148.63	0.37	0.53	0.69
7	A'	551	527	22.82	10.21	0.09	0.17
8	A'	382	365	2.24	11.99	0.18	0.30
9	A'	310	296	1.18	4.68	0.75	0.86
10	A'	242	231	0.13	3.59	0.72	0.83
11	A'	154	147	0.83	0.65	0.68	0.81
12	A"	3214	3075	1.21	57.13	0.75	0.86
13	A"	1284	1228	10.36	7.24	0.75	0.86
14	A"	989	946	52.96	2.32	0.75	0.86
15	A"	697	666	112.87	5.95	0.75	0.86
16	A"	341	327	0.82	2.69	0.75	0.86
17	A"	246	236	0.93	2.75	0.75	0.86
18	A"	112	107	1.36	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.293	0.000
C2	-1.265	0.368	0.000
Cl3	-2.012	-1.250	0.000
Cl4	0.851	1.992	0.000
Cl5	0.851	-0.540	1.460
Cl6	0.851	-0.540	-1.460
H7	-1.586	0.898	0.895
H8	-1.586	0.898	-0.895

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5296	2.7482	1.7980	1.7810	1.7810	2.1410	2.1410
C2	1.5296		1.7818	2.6676	2.7265	2.7265	1.0886	1.0886
Cl3	2.7482	1.7818		4.3250	3.2909	3.2909	2.3658	2.3658
Cl4	1.7980	2.6676	4.3250		2.9227	2.9227	2.8171	2.8171
Cl5	1.7810	2.7265	3.2909	2.9227		2.9202	2.8854	3.6814
Cl6	1.7810	2.7265	3.2909	2.9227	2.9202		3.6814	2.8854
H7	2.1410	1.0886	2.3658	2.8171	2.8854	3.6814		1.7899
H8	2.1410	1.0886	2.3658	2.8171	3.6814	2.8854	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.961	C1	C2	H7	108.546
C1	C2	H8	108.546	C2	C1	Cl4	106.302
C2	C1	Cl5	110.662	C2	C1	Cl6	110.662
Cl3	C2	H7	108.603	Cl3	C2	H8	108.603
Cl4	C1	Cl5	109.499	Cl4	C1	Cl6	109.499
Cl5	C1	Cl6	110.136	H7	C2	H8	110.591

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

using model chemistry: B1B95/3-21G

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	-0.447
2	C	-0.506
3	Cl	0.019
4	Cl	0.091
5	Cl	0.112
6	Cl	0.112
7	H	0.309
8	H	0.309

	x	y	z	Total
	-0.939	1.372	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	7.571	1.223	0.000
y	1.223	9.774	0.000
z	0.000	0.000	8.272

<r²>	340.803
(<r²>)^1/2	18.461

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

using model chemistry: B1B95/3-21G

States and conformations

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