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	hartrees
Energy at 0K	-1458.427122
Energy at 298.15K	-1458.430995
Nuclear repulsion energy	339.015119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3064	0.04
2	A	3165	3039	0.95
3	A	3117	2993	4.81
4	A	1468	1409	8.48
5	A	1346	1292	7.04
6	A	1302	1250	18.86
7	A	1245	1195	19.74
8	A	1189	1142	4.05
9	A	1072	1030	3.68
10	A	949	911	30.89
11	A	789	758	16.79
12	A	739	710	140.65
13	A	675	648	36.18
14	A	389	374	7.82
15	A	335	321	1.41
16	A	257	247	1.41
17	A	180	172	4.30
18	A	110	105	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.837	0.390
C2	-0.415	-0.075	-0.360
Cl3	2.303	-0.304	-0.090
H4	0.558	-0.695	1.467
H5	0.583	-1.898	0.149
Cl6	-1.988	-0.865	-0.012
Cl7	-0.454	1.650	0.081
H8	-0.267	-0.124	-1.439

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5193	1.7889	1.0910	1.0912	2.6825	2.7446	2.1731
C2	1.5193		2.7405	2.1609	2.1397	1.7941	1.7817	1.0897
Cl3	1.7889	2.7405		2.3704	2.3571	4.3278	3.3830	2.9080
H4	1.0910	2.1609	2.3704		1.7851	2.9495	2.9057	3.0742
H5	1.0912	2.1397	2.3571	1.7851		2.7758	3.6975	2.5281
Cl6	2.6825	1.7941	4.3278	2.9495	2.7758		2.9475	2.3547
Cl7	2.7446	1.7817	3.3830	2.9057	3.6975	2.9475		2.3440
H8	2.1731	1.0897	2.9080	3.0742	2.5281	2.3547	2.3440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.827	C1	C2	Cl7	112.248
C1	C2	H8	111.744	C2	C1	Cl3	111.609
C2	C1	H4	110.683	C2	C1	H5	108.992
Cl3	C1	H4	108.350	Cl3	C1	H5	107.361
H4	C1	H5	109.780	Cl6	C2	Cl7	111.035
Cl6	C2	H8	106.930	Cl7	C2	H8	106.957

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

using model chemistry: B3PW91/6-31+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	-0.568
2	C	-0.247
3	Cl	0.045
4	H	0.245
5	H	0.234
6	Cl	-0.000
7	Cl	0.021
8	H	0.270

	x	y	z	Total
	-0.070	-1.376	-0.148	1.386
CHELPG
AIM
ESP

	x	y	z
x	10.735	0.841	-0.315
y	0.841	8.955	0.041
z	-0.315	0.041	6.550

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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