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	hartrees
Energy at 0K	-1917.967781
Energy at 298.15K
HF Energy	-1917.967781
Nuclear repulsion energy	532.741369

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'	3107	2987	4.73	81.26	0.06	0.12
2	A'	1447	1391	5.83	7.77	0.75	0.86
3	A'	1298	1248	10.79	2.49	0.59	0.74
4	A'	1070	1028	14.41	2.18	0.17	0.29
5	A'	818	786	33.11	19.12	0.42	0.59
6	A'	759	730	147.78	0.60	0.13	0.22
7	A'	556	534	20.44	10.04	0.06	0.11
8	A'	383	368	2.28	9.12	0.14	0.24
9	A'	308	296	1.03	3.02	0.75	0.85
10	A'	239	229	0.03	2.28	0.69	0.82
11	A'	150	144	0.61	0.56	0.63	0.78
12	A"	3181	3058	0.19	51.71	0.75	0.86
13	A"	1217	1170	12.51	3.59	0.75	0.86
14	A"	965	928	53.99	1.13	0.75	0.86
15	A"	721	693	98.47	4.58	0.75	0.86
16	A"	332	319	1.26	1.79	0.75	0.86
17	A"	241	232	0.86	1.54	0.75	0.86
18	A"	108	103	1.11	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.280	0.000
C2	-1.257	0.372	0.000
Cl3	-2.062	-1.208	0.000
Cl4	0.865	1.967	0.000
Cl5	0.865	-0.548	1.452
Cl6	0.865	-0.548	-1.452
H7	-1.570	0.912	0.894
H8	-1.570	0.912	-0.894

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5292	2.7657	1.7895	1.7739	1.7739	2.1407	2.1407
C2	1.5292		1.7732	2.6547	2.7304	2.7304	1.0906	1.0906
Cl3	2.7657	1.7732		4.3185	3.3331	3.3331	2.3532	2.3532
Cl4	1.7895	2.6547	4.3185		2.9039	2.9039	2.8000	2.8000
Cl5	1.7739	2.7304	3.3331	2.9039		2.9036	2.8932	3.6827
Cl6	1.7739	2.7304	3.3331	2.9039	2.9036		3.6827	2.8932
H7	2.1407	1.0906	2.3532	2.8000	2.8932	3.6827		1.7880
H8	2.1407	1.0906	2.3532	2.8000	3.6827	2.8932	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.548	C1	C2	H7	108.435
C1	C2	H8	108.435	C2	C1	Cl4	105.982
C2	C1	Cl5	111.290	C2	C1	Cl6	111.290
Cl3	C2	H7	108.143	Cl3	C2	H8	108.143
Cl4	C1	Cl5	109.159	Cl4	C1	Cl6	109.159
Cl5	C1	Cl6	109.854	H7	C2	H8	110.123

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.075
2	C	-0.243
3	Cl	-0.106
4	Cl	-0.063
5	Cl	-0.044
6	Cl	-0.044
7	H	0.213
8	H	0.213

	x	y	z	Total
	-0.753	1.260	0.000	1.468
CHELPG
AIM
ESP

	x	y	z
x	9.619	1.220	0.000
y	1.220	11.004	0.000
z	0.000	0.000	9.755

<r²>	340.728
(<r²>)^1/2	18.459

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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