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	hartrees
Energy at 0K	-1917.394449
Energy at 298.15K
HF Energy	-1917.394449
Nuclear repulsion energy	527.149431

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'	3030	3012	5.37	104.73	0.04	0.07
2	A'	1374	1366	7.48	5.24	0.75	0.86
3	A'	1232	1225	7.43	4.27	0.41	0.58
4	A'	1040	1034	14.11	3.01	0.14	0.25
5	A'	764	760	22.93	25.44	0.35	0.52
6	A'	707	702	164.03	1.45	0.69	0.82
7	A'	533	529	21.31	14.49	0.04	0.07
8	A'	365	363	2.70	12.23	0.10	0.18
9	A'	297	295	1.08	2.99	0.73	0.84
10	A'	231	229	0.01	2.12	0.62	0.76
11	A'	144	143	0.59	0.65	0.51	0.68
12	A"	3107	3088	0.24	49.64	0.75	0.86
13	A"	1159	1151	12.85	1.51	0.75	0.86
14	A"	917	912	47.52	1.21	0.75	0.86
15	A"	665	661	107.92	4.88	0.75	0.86
16	A"	323	321	1.84	1.73	0.75	0.86
17	A"	233	231	0.50	1.41	0.75	0.86
18	A"	102	102	0.86	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.282	0.000
C2	-1.266	0.378	0.000
Cl3	-2.075	-1.225	0.000
Cl4	0.872	1.993	0.000
Cl5	0.872	-0.555	1.468
Cl6	0.872	-0.555	-1.468
H7	-1.583	0.919	0.907
H8	-1.583	0.919	-0.907

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5331	2.7830	1.8150	1.7961	1.7961	2.1536	2.1536
C2	1.5331		1.7953	2.6792	2.7559	2.7559	1.1025	1.1025
Cl3	2.7830	1.7953		4.3633	3.3602	3.3602	2.3791	2.3791
Cl4	1.8150	2.6792	4.3633		2.9402	2.9402	2.8284	2.8284
Cl5	1.7961	2.7559	3.3602	2.9402		2.9369	2.9171	3.7198
Cl6	1.7961	2.7559	3.3602	2.9402	2.9369		3.7198	2.9171
H7	2.1536	1.1025	2.3791	2.8284	2.9171	3.7198		1.8139
H8	2.1536	1.1025	2.3791	2.8284	3.7198	2.9171	1.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.236	C1	C2	H7	108.492
C1	C2	H8	108.492	C2	C1	Cl4	105.992
C2	C1	Cl5	111.504	C2	C1	Cl6	111.504
Cl3	C2	H7	107.969	Cl3	C2	H8	107.969
Cl4	C1	Cl5	109.018	Cl4	C1	Cl6	109.018
Cl5	C1	Cl6	109.688	H7	C2	H8	110.694

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

using model chemistry: PBEPBEultrafine/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	-0.675
2	C	0.578
3	Cl	0.006
4	Cl	0.059
5	Cl	0.061
6	Cl	0.061
7	H	-0.045
8	H	-0.045

	x	y	z	Total
	-0.733	1.181	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	12.298	1.343	0.000
y	1.343	13.413	0.000
z	0.000	0.000	12.124

<r²>	347.619
(<r²>)^1/2	18.645

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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