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	hartrees
Energy at 0K	-1449.246945
Energy at 298.15K	-1449.251016
Nuclear repulsion energy	338.953551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3371	3043	1.06
2	A	3356	3029	0.99
3	A	3294	2973	3.31
4	A	1636	1476	11.52
5	A	1483	1338	5.92
6	A	1447	1306	13.62
7	A	1374	1240	23.37
8	A	1327	1198	2.14
9	A	1096	989	0.42
10	A	1029	929	28.70
11	A	829	748	21.14
12	A	763	688	129.99
13	A	702	634	32.92
14	A	420	379	7.53
15	A	356	321	0.78
16	A	277	250	1.27
17	A	199	180	4.88
18	A	112	101	4.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.672	-0.834	0.411
C2	-0.410	-0.085	-0.363
Cl3	2.309	-0.296	-0.096
H4	0.571	-0.658	1.467
H5	0.602	-1.886	0.196
Cl6	-1.991	-0.863	-0.016
Cl7	-0.465	1.641	0.081
H8	-0.248	-0.145	-1.421

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5260	1.7963	1.0759	1.0766	2.6967	2.7434	2.1625
C2	1.5260		2.7404	2.1540	2.1404	1.7952	1.7838	1.0725
Cl3	1.7963	2.7404		2.3656	2.3515	4.3378	3.3882	2.8842
H4	1.0759	2.1540	2.3656		1.7675	2.9675	2.8779	3.0460
H5	1.0766	2.1404	2.3515	1.7675		2.7956	3.6875	2.5244
Cl6	2.6967	1.7952	4.3378	2.9675	2.7956		2.9341	2.3507
Cl7	2.7434	1.7838	3.3882	2.8779	3.6875	2.9341		2.3445
H8	2.1625	1.0725	2.8842	3.0460	2.5244	2.3507	2.3445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.305	C1	C2	Cl7	111.733
C1	C2	H8	111.458	C2	C1	Cl3	110.886
C2	C1	H4	110.575	C2	C1	H5	109.440
Cl3	C1	H4	108.274	Cl3	C1	H5	107.202
H4	C1	H5	110.405	Cl6	C2	Cl7	110.129
Cl6	C2	H8	107.415	Cl7	C2	H8	107.716

All results from a given calculation for CH₂ClCHCl₂ (1,1,2-trichloroethane)

using model chemistry: HF/3-21G*

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	-0.487
2	C	-0.432
3	Cl	-0.042
4	H	0.302
5	H	0.298
6	Cl	0.004
7	Cl	0.023
8	H	0.334

	x	y	z	Total
	-0.058	-1.547	-0.128	1.553
CHELPG
AIM
ESP

	x	y	z
x	8.809	1.049	-0.536
y	1.049	7.179	0.072
z	-0.536	0.072	4.669

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2ClCHCl2 (1,1,2-trichloroethane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₂ClCHCl₂ (1,1,2-trichloroethane)