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	hartrees
Energy at 0K	-1918.204048
Energy at 298.15K
HF Energy	-1918.204048
Nuclear repulsion energy	525.890329

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'	3064	3011	5.30	100.83	0.05	0.09
2	A'	1434	1410	5.47	6.97	0.75	0.86
3	A'	1299	1277	13.87	5.31	0.49	0.65
4	A'	1022	1005	16.41	4.70	0.13	0.23
5	A'	755	742	27.23	26.42	0.36	0.53
6	A'	682	670	191.10	0.82	0.73	0.85
7	A'	524	515	30.20	12.96	0.07	0.13
8	A'	364	357	3.67	14.16	0.13	0.23
9	A'	300	295	1.71	5.42	0.70	0.83
10	A'	237	233	0.00	2.96	0.64	0.78
11	A'	151	148	0.76	0.78	0.60	0.75
12	A"	3139	3085	0.00	57.66	0.75	0.86
13	A"	1213	1192	11.65	3.61	0.75	0.86
14	A"	953	937	53.61	1.25	0.75	0.86
15	A"	649	638	139.18	5.04	0.75	0.86
16	A"	333	327	2.98	2.88	0.75	0.86
17	A"	239	235	0.42	2.18	0.75	0.86
18	A"	111	109	1.00	1.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.278	0.000
C2	-1.258	0.377	0.000
Cl3	-2.093	-1.214	0.000
Cl4	0.875	1.996	0.000
Cl5	0.875	-0.561	1.473
Cl6	0.875	-0.561	-1.473
H7	-1.569	0.919	0.898
H8	-1.569	0.919	-0.898

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5376	2.7993	1.8199	1.7976	1.7976	2.1501	2.1501
C2	1.5376		1.7968	2.6778	2.7568	2.7568	1.0938	1.0938
Cl3	2.7993	1.7968		4.3717	3.3769	3.3769	2.3727	2.3727
Cl4	1.8199	2.6778	4.3717		2.9510	2.9510	2.8177	2.8177
Cl5	1.7976	2.7568	3.3769	2.9510		2.9463	2.9145	3.7128
Cl6	1.7976	2.7568	3.3769	2.9510	2.9463		3.7128	2.9145
H7	2.1501	1.0938	2.3727	2.8177	2.9145	3.7128		1.7957
H8	2.1501	1.0938	2.3727	2.8177	3.7128	2.9145	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.957	C1	C2	H7	108.412
C1	C2	H8	108.412	C2	C1	Cl4	105.486
C2	C1	Cl5	111.261	C2	C1	Cl6	111.261
Cl3	C2	H7	107.853	Cl3	C2	H8	107.853
Cl4	C1	Cl5	109.319	Cl4	C1	Cl6	109.319
Cl5	C1	Cl6	110.071	H7	C2	H8	110.344

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

using model chemistry: B97D3/6-31+G**

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	-0.180
2	C	-0.566
3	Cl	0.074
4	Cl	0.072
5	Cl	0.063
6	Cl	0.063
7	H	0.237
8	H	0.237

	x	y	z	Total
	-0.793	1.275	0.000	1.502
CHELPG
AIM
ESP

	x	y	z
x	10.571	1.347	0.000
y	1.347	12.075	0.000
z	0.000	0.000	10.763

<r²>	349.416
(<r²>)^1/2	18.693

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

using model chemistry: B97D3/6-31+G**

States and conformations

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