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	hartrees
Energy at 0K	-1917.695506
Energy at 298.15K
HF Energy	-1917.695506
Nuclear repulsion energy	534.482223

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	2989	5.86	96.30	0.05	0.09
2	A'	1453	1396	7.42	5.30	0.75	0.86
3	A'	1304	1253	8.65	2.80	0.68	0.81
4	A'	1083	1041	13.62	1.87	0.19	0.32
5	A'	823	791	32.26	19.69	0.43	0.60
6	A'	764	734	142.70	0.60	0.07	0.14
7	A'	560	538	19.15	9.43	0.07	0.13
8	A'	385	370	2.12	9.00	0.14	0.25
9	A'	309	297	0.96	3.27	0.75	0.86
10	A'	240	231	0.03	2.68	0.70	0.82
11	A'	151	145	0.58	0.61	0.63	0.77
12	A"	3178	3054	0.11	50.56	0.75	0.86
13	A"	1225	1177	12.85	2.20	0.75	0.86
14	A"	970	933	52.49	1.22	0.75	0.86
15	A"	724	696	95.01	4.53	0.75	0.86
16	A"	335	322	1.27	2.38	0.75	0.86
17	A"	243	234	0.75	1.69	0.75	0.86
18	A"	108	104	1.03	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.280	0.000
C2	-1.251	0.370	0.000
Cl3	-2.050	-1.208	0.000
Cl4	0.860	1.963	0.000
Cl5	0.860	-0.546	1.448
Cl6	0.860	-0.546	-1.448
H7	-1.563	0.909	0.891
H8	-1.563	0.909	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5207	2.7542	1.7844	1.7695	1.7695	2.1311	2.1311
C2	1.5207		1.7691	2.6445	2.7191	2.7191	1.0873	1.0873
Cl3	2.7542	1.7691		4.3043	3.3179	3.3179	2.3476	2.3476
Cl4	1.7844	2.6445	4.3043		2.8969	2.8969	2.7894	2.7894
Cl5	1.7695	2.7191	3.3179	2.8969		2.8964	2.8814	3.6695
Cl6	1.7695	2.7191	3.3179	2.8969	2.8964		3.6695	2.8814
H7	2.1311	1.0873	2.3476	2.7894	2.8814	3.6695		1.7825
H8	2.1311	1.0873	2.3476	2.7894	3.6695	2.8814	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.476	C1	C2	H7	108.457
C1	C2	H8	108.457	C2	C1	Cl4	106.011
C2	C1	Cl5	111.241	C2	C1	Cl6	111.241
Cl3	C2	H7	108.166	Cl3	C2	H8	108.166
Cl4	C1	Cl5	109.198	Cl4	C1	Cl6	109.198
Cl5	C1	Cl6	109.849	H7	C2	H8	110.103

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

using model chemistry: HSEh1PBE/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	0.024
2	C	-0.100
3	Cl	-0.112
4	Cl	-0.052
5	Cl	-0.035
6	Cl	-0.035
7	H	0.154
8	H	0.154

	x	y	z	Total
	-0.718	1.241	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	9.870	1.229	0.000
y	1.229	11.391	0.000
z	0.000	0.000	9.961

<r²>	338.917
(<r²>)^1/2	18.410

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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