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	hartrees
Energy at 0K	-1918.303603
Energy at 298.15K
HF Energy	-1918.303603
Nuclear repulsion energy	526.223475

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'	3053	3053	5.86	100.78	0.04	0.07
2	A'	1403	1403	5.80	5.14	0.75	0.86
3	A'	1258	1258	10.29	4.24	0.42	0.59
4	A'	1033	1033	13.97	3.17	0.16	0.28
5	A'	749	749	22.58	27.89	0.35	0.51
6	A'	683	683	174.38	1.43	0.71	0.83
7	A'	525	525	25.11	14.36	0.05	0.09
8	A'	361	361	3.22	13.93	0.10	0.18
9	A'	298	298	1.31	3.73	0.71	0.83
10	A'	234	234	0.01	2.22	0.59	0.75
11	A'	149	149	0.64	0.69	0.51	0.67
12	A"	3131	3131	0.00	48.62	0.75	0.86
13	A"	1181	1181	12.29	1.50	0.75	0.86
14	A"	931	931	43.59	1.05	0.75	0.86
15	A"	648	648	120.49	5.39	0.75	0.86
16	A"	328	328	2.71	1.88	0.75	0.86
17	A"	236	236	0.36	1.48	0.75	0.86
18	A"	107	107	0.88	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.281	0.000
C2	-1.266	0.378	0.000
Cl3	-2.080	-1.227	0.000
Cl4	0.873	1.997	0.000
Cl5	0.873	-0.555	1.472
Cl6	0.873	-0.555	-1.472
H7	-1.581	0.915	0.904
H8	-1.581	0.915	-0.904

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5339	2.7885	1.8206	1.7986	1.7986	2.1506	2.1506
C2	1.5339		1.7999	2.6827	2.7588	2.7588	1.0973	1.0973
Cl3	2.7885	1.7999		4.3725	3.3672	3.3672	2.3777	2.3777
Cl4	1.8206	2.6827	4.3725		2.9466	2.9466	2.8301	2.8301
Cl5	1.7986	2.7588	3.3672	2.9466		2.9433	2.9161	3.7181
Cl6	1.7986	2.7588	3.3672	2.9466	2.9433		3.7181	2.9161
H7	2.1506	1.0973	2.3777	2.8301	2.9161	3.7181		1.8077
H8	2.1506	1.0973	2.3777	2.8301	3.7181	2.9161	1.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.289	C1	C2	H7	108.498
C1	C2	H8	108.498	C2	C1	Cl4	105.889
C2	C1	Cl5	111.506	C2	C1	Cl6	111.506
Cl3	C2	H7	107.835	Cl3	C2	H8	107.835
Cl4	C1	Cl5	109.002	Cl4	C1	Cl6	109.002
Cl5	C1	Cl6	109.811	H7	C2	H8	110.908

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

using model chemistry: B97D3/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	-0.617
2	C	0.618
3	Cl	-0.009
4	Cl	0.041
5	Cl	0.042
6	Cl	0.042
7	H	-0.059
8	H	-0.059

	x	y	z	Total
	-0.738	1.191	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	12.208	1.357	0.000
y	1.357	13.376	0.000
z	0.000	0.000	12.073

<r²>	348.603
(<r²>)^1/2	18.671

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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