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	hartrees
Energy at 0K	-1896.313675
Energy at 298.15K
HF Energy	-1896.313675
Nuclear repulsion energy	513.846219

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'	3270	2987	5.50	48.64	0.10	0.19
2	A'	1528	1396	1.93	11.64	0.74	0.85
3	A'	1325	1210	6.52	7.62	0.29	0.44
4	A'	1090	995	29.32	7.51	0.13	0.23
5	A'	868	793	59.15	18.11	0.43	0.60
6	A'	817	747	111.97	1.05	0.19	0.32
7	A'	544	497	26.94	12.50	0.04	0.07
8	A'	368	336	4.65	8.96	0.20	0.34
9	A'	286	262	4.39	4.27	0.75	0.86
10	A'	217	198	0.93	3.63	0.71	0.83
11	A'	132	121	0.94	0.70	0.66	0.80
12	A"	3392	3099	6.03	36.17	0.75	0.86
13	A"	1239	1132	31.87	6.68	0.75	0.86
14	A"	985	900	61.42	2.56	0.75	0.86
15	A"	768	702	83.92	5.22	0.75	0.86
16	A"	305	279	0.26	2.88	0.75	0.86
17	A"	217	198	2.75	2.27	0.75	0.86
18	A"	85	78	2.61	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.299	0.000
C2	-1.303	0.383	0.000
Cl3	-2.089	-1.276	0.000
Cl4	0.882	2.062	0.000
Cl5	0.882	-0.568	1.517
Cl6	0.882	-0.568	-1.517
H7	-1.633	0.925	0.914
H8	-1.633	0.925	-0.914

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5766	2.8381	1.8654	1.8511	1.8511	2.2038	2.2038
C2	1.5766		1.8356	2.7553	2.8244	2.8244	1.1133	1.1133
Cl3	2.8381	1.8356		4.4685	3.4101	3.4101	2.4267	2.4267
Cl4	1.8654	2.7553	4.4685		3.0365	3.0365	2.9072	2.9072
Cl5	1.8511	2.8244	3.4101	3.0365		3.0347	2.9864	3.8036
Cl6	1.8511	2.8244	3.4101	3.0365	3.0347		3.8036	2.9864
H7	2.2038	1.1133	2.4267	2.9072	2.9864	3.8036		1.8283
H8	2.2038	1.1133	2.4267	2.9072	3.8036	2.9864	1.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.336	C1	C2	H7	108.802
C1	C2	H8	108.802	C2	C1	Cl4	106.047
C2	C1	Cl5	110.722	C2	C1	Cl6	110.722
Cl3	C2	H7	108.254	Cl3	C2	H8	108.254
Cl4	C1	Cl5	109.576	Cl4	C1	Cl6	109.576
Cl5	C1	Cl6	110.111	H7	C2	H8	110.394

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

using model chemistry: PBEPBE/STO-3G

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	0.099
2	C	-0.104
3	Cl	-0.099
4	Cl	-0.070
5	Cl	-0.054
6	Cl	-0.054
7	H	0.142
8	H	0.142

	x	y	z	Total
	-1.203	1.609	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	3.540	1.022	0.000
y	1.022	6.087	0.000
z	0.000	0.000	4.746

<r²>	361.128
(<r²>)^1/2	19.003

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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