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	hartrees
Energy at 0K	-1914.908784
Energy at 298.15K
HF Energy	-1914.908784
Nuclear repulsion energy	532.193477

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'	3273	2981	6.88	80.87	0.05	0.09
2	A'	1571	1430	5.95	4.63	0.71	0.83
3	A'	1427	1299	16.81	4.06	0.49	0.65
4	A'	1172	1067	9.26	3.98	0.52	0.69
5	A'	902	822	60.06	28.14	0.53	0.70
6	A'	810	738	119.58	4.53	0.12	0.21
7	A'	594	541	19.81	14.94	0.05	0.10
8	A'	410	373	2.04	10.95	0.12	0.21
9	A'	330	301	0.73	3.00	0.70	0.83
10	A'	259	236	0.03	1.93	0.53	0.69
11	A'	164	149	0.59	0.53	0.55	0.71
12	A"	3351	3051	0.15	39.92	0.75	0.86
13	A"	1326	1207	15.15	2.20	0.75	0.86
14	A"	1056	962	51.83	2.06	0.75	0.86
15	A"	805	733	79.45	9.58	0.75	0.86
16	A"	357	325	1.11	1.58	0.75	0.86
17	A"	263	240	1.05	0.98	0.75	0.86
18	A"	117	106	1.39	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.281	0.000
C2	-1.261	0.372	0.000
Cl3	-2.072	-1.214	0.000
Cl4	0.870	1.964	0.000
Cl5	0.870	-0.543	1.451
Cl6	0.870	-0.543	-1.451
H7	-1.575	0.902	0.890
H8	-1.575	0.902	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5291	2.7746	1.7885	1.7750	1.7750	2.1368	2.1368
C2	1.5291		1.7815	2.6596	2.7355	2.7355	1.0828	1.0828
Cl3	2.7746	1.7815		4.3305	3.3480	3.3480	2.3490	2.3490
Cl4	1.7885	2.6596	4.3305		2.8972	2.8972	2.8100	2.8100
Cl5	1.7750	2.7355	3.3480	2.8972		2.9029	2.8946	3.6808
Cl6	1.7750	2.7355	3.3480	2.8972	2.9029		3.6808	2.8946
H7	2.1368	1.0828	2.3490	2.8100	2.8946	3.6808		1.7810
H8	2.1368	1.0828	2.3490	2.8100	3.6808	2.8946	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.658	C1	C2	H7	108.586
C1	C2	H8	108.586	C2	C1	Cl4	106.313
C2	C1	Cl5	111.557	C2	C1	Cl6	111.557
Cl3	C2	H7	107.680	Cl3	C2	H8	107.680
Cl4	C1	Cl5	108.784	Cl4	C1	Cl6	108.784
Cl5	C1	Cl6	109.719	H7	C2	H8	110.658

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

using model chemistry: HF/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	-0.860
2	C	0.435
3	Cl	-0.051
4	Cl	0.082
5	Cl	0.077
6	Cl	0.077
7	H	0.120
8	H	0.120

	x	y	z	Total
	-0.753	1.380	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	10.789	1.122	0.000
y	1.122	12.010	0.000
z	0.000	0.000	10.865

<r²>	342.811
(<r²>)^1/2	18.515

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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