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	hartrees
Energy at 0K	-72.108266
Energy at 298.15K
HF Energy	-72.108266
Nuclear repulsion energy	120.642511

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'	3089	3010	3.73	109.73	0.05	0.10
2	A'	1463	1426	7.43	8.33	0.74	0.85
3	A'	1319	1285	10.29	11.31	0.57	0.73
4	A'	1070	1043	14.34	15.60	0.17	0.29
5	A'	744	725	39.05	41.86	0.41	0.58
6	A'	677	660	161.34	0.44	0.06	0.10
7	A'	505	492	32.49	15.11	0.10	0.18
8	A'	348	339	3.12	19.55	0.17	0.29
9	A'	287	280	1.74	8.92	0.74	0.85
10	A'	223	218	0.11	6.60	0.68	0.81
11	A'	141	137	1.15	1.25	0.67	0.80
12	A"	3180	3099	0.02	61.58	0.75	0.86
13	A"	1231	1200	15.17	6.34	0.75	0.86
14	A"	965	940	53.06	3.84	0.75	0.86
15	A"	660	643	125.76	9.17	0.75	0.86
16	A"	318	310	1.14	5.44	0.75	0.86
17	A"	226	220	1.16	4.18	0.75	0.86
18	A"	102	99	1.71	2.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.286	0.000
C2	-1.276	0.395	0.000
Cl3	-2.140	-1.267	0.000
Cl4	0.896	2.067	0.000
Cl5	0.896	-0.574	1.525
Cl6	0.896	-0.574	-1.525
H7	-1.605	0.914	0.901
H8	-1.605	0.914	-0.901

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5401	2.8589	1.8906	1.8627	1.8627	2.1642	2.1642
C2	1.5401		1.8729	2.7410	2.8254	2.8254	1.0905	1.0905
Cl3	2.8589	1.8729		4.5090	3.4677	3.4677	2.4198	2.4198
Cl4	1.8906	2.7410	4.5090		3.0492	3.0492	2.8972	2.8972
Cl5	1.8627	2.8254	3.4677	3.0492		3.0497	2.9765	3.7887
Cl6	1.8627	2.8254	3.4677	3.0492	3.0497		3.7887	2.9765
H7	2.1642	1.0905	2.4198	2.8972	2.9765	3.7887		1.8016
H8	2.1642	1.0905	2.4198	2.8972	3.7887	2.9765	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.425	C1	C2	H7	109.527
C1	C2	H8	109.527	C2	C1	Cl4	105.613
C2	C1	Cl5	111.917	C2	C1	Cl6	111.917
Cl3	C2	H7	106.473	Cl3	C2	H8	106.473
Cl4	C1	Cl5	108.660	Cl4	C1	Cl6	108.660
Cl5	C1	Cl6	109.894	H7	C2	H8	111.384

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

using model chemistry: B3LYP/CEP-121G

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	-0.632
2	C	-0.410
3	Cl	0.055
4	Cl	0.148
5	Cl	0.173
6	Cl	0.173
7	H	0.246
8	H	0.246

	x	y	z	Total
	-0.975	1.551	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	8.435	1.669	0.000
y	1.669	11.338	0.000
z	0.000	0.000	9.294

<r²>	181.688
(<r²>)^1/2	13.479

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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