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	hartrees
Energy at 0K	-1918.164142
Energy at 298.15K
HF Energy	-1918.164142
Nuclear repulsion energy	520.376207

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'	3019	3024	4.72	110.01	0.06	0.11
2	A'	1386	1389	4.01	7.91	0.74	0.85
3	A'	1237	1239	13.57	5.38	0.65	0.79
4	A'	1007	1009	19.68	5.39	0.19	0.32
5	A'	733	734	26.04	23.52	0.37	0.54
6	A'	665	666	179.98	0.16	0.67	0.80
7	A'	511	511	30.63	10.52	0.09	0.17
8	A'	350	351	3.59	14.05	0.14	0.25
9	A'	289	289	1.53	5.84	0.74	0.85
10	A'	226	226	0.00	4.37	0.71	0.83
11	A'	143	143	0.74	0.92	0.62	0.77
12	A"	3090	3095	0.04	68.15	0.75	0.86
13	A"	1163	1165	13.33	3.62	0.75	0.86
14	A"	915	917	47.05	2.73	0.75	0.86
15	A"	634	635	135.44	4.16	0.75	0.86
16	A"	319	320	2.59	3.78	0.75	0.86
17	A"	228	229	0.40	2.90	0.75	0.86
18	A"	102	102	0.90	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.281	0.000
C2	-1.270	0.381	0.000
Cl3	-2.115	-1.231	0.000
Cl4	0.885	2.018	0.000
Cl5	0.885	-0.565	1.488
Cl6	0.885	-0.565	-1.488
H7	-1.590	0.923	0.907
H8	-1.590	0.923	-0.907

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5424	2.8228	1.8431	1.8186	1.8186	2.1659	2.1659
C2	1.5424		1.8198	2.7062	2.7843	2.7843	1.1041	1.1041
Cl3	2.8228	1.8198		4.4219	3.4146	3.4146	2.3956	2.3956
Cl4	1.8431	2.7062	4.4219		2.9801	2.9801	2.8539	2.8539
Cl5	1.8186	2.7843	3.4146	2.9801		2.9758	2.9456	3.7515
Cl6	1.8186	2.7843	3.4146	2.9801	2.9758		3.7515	2.9456
H7	2.1659	1.1041	2.3956	2.8539	2.9456	3.7515		1.8138
H8	2.1659	1.1041	2.3956	2.8539	3.7515	2.9456	1.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.937	C1	C2	H7	108.720
C1	C2	H8	108.720	C2	C1	Cl4	105.791
C2	C1	Cl5	111.608	C2	C1	Cl6	111.608
Cl3	C2	H7	107.498	Cl3	C2	H8	107.498
Cl4	C1	Cl5	108.948	Cl4	C1	Cl6	108.948
Cl5	C1	Cl6	109.801	H7	C2	H8	110.456

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

using model chemistry: BLYP/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	-0.242
2	C	0.099
3	Cl	-0.081
4	Cl	0.006
5	Cl	0.027
6	Cl	0.027
7	H	0.082
8	H	0.082

	x	y	z	Total
	-0.727	1.189	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	8.712	1.390	0.000
y	1.390	10.702	0.000
z	0.000	0.000	9.077

<r²>	355.550
(<r²>)^1/2	18.856

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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