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	hartrees
Energy at 0K	-1917.698737
Energy at 298.15K
HF Energy	-1917.698737
Nuclear repulsion energy	534.446646

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'	3110	2991	5.75	94.13	0.03	0.07
2	A'	1453	1397	8.07	4.60	0.75	0.85
3	A'	1304	1255	7.84	3.17	0.42	0.60
4	A'	1082	1041	11.79	2.04	0.24	0.38
5	A'	822	790	30.82	21.43	0.41	0.58
6	A'	762	733	137.95	1.44	0.22	0.35
7	A'	559	538	17.91	12.91	0.04	0.07
8	A'	385	370	2.01	9.78	0.10	0.18
9	A'	309	297	0.86	2.30	0.73	0.84
10	A'	240	231	0.02	1.78	0.59	0.74
11	A'	151	145	0.53	0.56	0.52	0.69
12	A"	3178	3056	0.38	43.78	0.75	0.86
13	A"	1225	1179	12.73	1.60	0.75	0.86
14	A"	970	933	48.89	1.10	0.75	0.86
15	A"	723	695	89.77	4.81	0.75	0.86
16	A"	334	322	1.33	1.41	0.75	0.86
17	A"	243	234	0.71	1.10	0.75	0.86
18	A"	108	104	0.94	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.280	0.000
C2	-1.251	0.371	0.000
Cl3	-2.050	-1.208	0.000
Cl4	0.861	1.963	0.000
Cl5	0.861	-0.546	1.448
Cl6	0.861	-0.546	-1.448
H7	-1.564	0.909	0.891
H8	-1.564	0.909	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5204	2.7537	1.7844	1.7700	1.7700	2.1312	2.1312
C2	1.5204		1.7697	2.6447	2.7196	2.7196	1.0873	1.0873
Cl3	2.7537	1.7697		4.3045	3.3178	3.3178	2.3477	2.3477
Cl4	1.7844	2.6447	4.3045		2.8969	2.8969	2.7905	2.7905
Cl5	1.7700	2.7196	3.3178	2.8969		2.8965	2.8819	3.6701
Cl6	1.7700	2.7196	3.3178	2.8969	2.8965		3.6701	2.8819
H7	2.1312	1.0873	2.3477	2.7905	2.8819	3.6701		1.7830
H8	2.1312	1.0873	2.3477	2.7905	3.6701	2.8819	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.431	C1	C2	H7	108.485
C1	C2	H8	108.485	C2	C1	Cl4	106.033
C2	C1	Cl5	111.266	C2	C1	Cl6	111.266
Cl3	C2	H7	108.134	Cl3	C2	H8	108.134
Cl4	C1	Cl5	109.177	Cl4	C1	Cl6	109.177
Cl5	C1	Cl6	109.818	H7	C2	H8	110.159

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.700
2	C	-0.189
3	Cl	-0.223
4	Cl	-0.294
5	Cl	-0.257
6	Cl	-0.257
7	H	0.260
8	H	0.260

	x	y	z	Total
	-0.706	1.203	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	11.777	1.184	0.000
y	1.184	12.825	0.000
z	0.000	0.000	11.667

<r²>	339.106
(<r²>)^1/2	18.415

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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