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	hartrees
Energy at 0K	-1456.018864
Energy at 298.15K	-1456.022978
HF Energy	-1456.018864
Nuclear repulsion energy	339.564511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3044	1.60
2	A	3336	3031	0.69
3	A	3273	2974	7.02
4	A	1603	1457	5.09
5	A	1479	1344	9.57
6	A	1420	1290	30.55
7	A	1358	1234	37.24
8	A	1288	1171	5.30
9	A	1145	1041	2.24
10	A	1029	935	30.45
11	A	858	780	32.28
12	A	797	724	144.74
13	A	728	662	35.10
14	A	415	377	8.45
15	A	358	325	1.25
16	A	274	249	1.48
17	A	195	178	4.98
18	A	113	103	4.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.674	-0.818	0.410
C2	-0.407	-0.081	-0.354
Cl3	2.309	-0.289	-0.097
H4	0.582	-0.647	1.469
H5	0.605	-1.871	0.196
Cl6	-1.972	-0.880	-0.018
Cl7	-0.486	1.643	0.080
H8	-0.251	-0.134	-1.414

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5156	1.7917	1.0762	1.0763	2.6814	2.7407	2.1571
C2	1.5156		2.7366	2.1503	2.1282	1.7893	1.7795	1.0728
Cl3	1.7917	2.7366		2.3583	2.3433	4.3228	3.4027	2.8836
H4	1.0762	2.1503	2.3583		1.7655	2.9649	2.8837	3.0448
H5	1.0763	2.1282	2.3433	1.7655		2.7689	3.6807	2.5183
Cl6	2.6814	1.7893	4.3228	2.9649	2.7689		2.9301	2.3388
Cl7	2.7407	1.7795	3.4027	2.8837	3.6807	2.9301		2.3333
H8	2.1571	1.0728	2.8836	3.0448	2.5183	2.3388	2.3333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.174	C1	C2	Cl7	112.312
C1	C2	H8	111.758	C2	C1	Cl3	111.398
C2	C1	H4	110.993	C2	C1	H5	109.217
Cl3	C1	H4	108.019	Cl3	C1	H5	106.918
H4	C1	H5	110.210	Cl6	C2	Cl7	110.380
Cl6	C2	H8	106.923	Cl7	C2	H8	107.170

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

using model chemistry: HF/TZVP

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	-0.083
2	C	0.071
3	Cl	-0.162
4	H	0.135
5	H	0.132
6	Cl	-0.132
7	Cl	-0.113
8	H	0.153

	x	y	z	Total
	-0.075	-1.484	-0.112	1.490
CHELPG
AIM
ESP

	x	y	z
x	9.558	0.974	-0.459
y	0.974	8.020	0.049
z	-0.459	0.049	5.590

<r²>	272.547
(<r²>)^1/2	16.509

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

using model chemistry: HF/TZVP

States and conformations

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