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	hartrees
Energy at 0K	-1918.324808
Energy at 298.15K
HF Energy	-1918.324808
Nuclear repulsion energy	526.725139

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'	3058	3058	7.58	98.46	0.07	0.13
2	A'	1442	1442	4.83	7.35	0.71	0.83
3	A'	1314	1314	15.48	4.15	0.69	0.82
4	A'	1026	1026	16.65	4.82	0.18	0.31
5	A'	753	753	29.83	28.46	0.39	0.56
6	A'	679	679	202.49	0.53	0.75	0.85
7	A'	523	523	32.31	9.24	0.13	0.23
8	A'	364	364	3.79	14.15	0.15	0.25
9	A'	301	301	2.08	6.28	0.74	0.85
10	A'	240	240	0.02	4.09	0.72	0.84
11	A'	153	153	0.87	0.88	0.65	0.79
12	A"	3127	3127	0.67	64.12	0.75	0.86
13	A"	1233	1233	10.09	3.48	0.75	0.86
14	A"	961	961	61.16	1.85	0.75	0.86
15	A"	647	647	153.84	4.98	0.75	0.86
16	A"	333	333	3.68	4.00	0.75	0.86
17	A"	243	243	0.18	2.85	0.75	0.86
18	A"	115	115	0.97	1.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.278	0.000
C2	-1.254	0.376	0.000
Cl3	-2.087	-1.216	0.000
Cl4	0.872	1.995	0.000
Cl5	0.872	-0.559	1.471
Cl6	0.872	-0.559	-1.471
H7	-1.569	0.915	0.896
H8	-1.569	0.915	-0.896

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5321	2.7941	1.8182	1.7951	1.7951	2.1465	2.1465
C2	1.5321		1.7964	2.6724	2.7497	2.7497	1.0915	1.0915
Cl3	2.7941	1.7964		4.3661	3.3691	3.3691	2.3683	2.3683
Cl4	1.8182	2.6724	4.3661		2.9476	2.9476	2.8157	2.8157
Cl5	1.7951	2.7497	3.3691	2.9476		2.9429	2.9091	3.7060
Cl6	1.7951	2.7497	3.3691	2.9476	2.9429		3.7060	2.9091
H7	2.1465	1.0915	2.3683	2.8157	2.9091	3.7060		1.7914
H8	2.1465	1.0915	2.3683	2.8157	3.7060	2.9091	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.927	C1	C2	H7	108.635
C1	C2	H8	108.635	C2	C1	Cl4	105.498
C2	C1	Cl5	111.226	C2	C1	Cl6	111.226
Cl3	C2	H7	107.670	Cl3	C2	H8	107.670
Cl4	C1	Cl5	109.327	Cl4	C1	Cl6	109.327
Cl5	C1	Cl6	110.113	H7	C2	H8	110.286

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

using model chemistry: B97D3/6-311G*

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	-0.333
2	C	-0.428
3	Cl	-0.026
4	Cl	0.048
5	Cl	0.074
6	Cl	0.074
7	H	0.296
8	H	0.296

	x	y	z	Total
	-0.788	1.287	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	8.932	1.509	0.000
y	1.509	11.123	0.000
z	0.000	0.000	9.336

<r²>	348.733
(<r²>)^1/2	18.674

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

using model chemistry: B97D3/6-311G*

States and conformations

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