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	hartrees
Energy at 0K	-1497.799212
Energy at 298.15K	-1497.804897
Nuclear repulsion energy	415.991053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3082	4.98
2	A'	3064	3041	2.73
3	A'	3034	3011	12.86
4	A'	1466	1455	3.67
5	A'	1300	1290	23.47
6	A'	1239	1230	1.51
7	A'	1168	1159	21.50
8	A'	1008	1001	2.08
9	A'	836	830	10.45
10	A'	742	736	7.50
11	A'	641	637	125.90
12	A'	382	379	0.17
13	A'	313	310	1.03
14	A'	158	156	7.31
15	A'	104	103	2.44
16	A"	3102	3079	0.89
17	A"	3034	3011	0.39
18	A"	1447	1435	6.19
19	A"	1350	1339	0.05
20	A"	1260	1251	4.66
21	A"	1124	1116	0.71
22	A"	1068	1060	0.46
23	A"	844	838	3.82
24	A"	681	676	18.94
25	A"	242	241	14.98
26	A"	234	232	0.06
27	A"	39	38	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.575	0.000
C2	-0.303	0.282	1.317
C3	-0.303	0.282	-1.317
Cl4	0.716	2.425	0.000
Cl5	-0.303	-1.500	-1.760
Cl6	-0.303	-1.500	1.760
H7	1.440	0.131	0.000
H8	0.195	0.795	-2.147
H9	0.195	0.795	2.147
H10	-1.351	0.603	-1.263
H11	-1.351	0.603	1.263

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5383	1.5383	1.8705	2.8191	2.8191	1.0973	2.1712	2.1712	2.1893	2.1893
C2	1.5383		2.6332	2.7137	3.5547	1.8357	2.1893	3.5362	1.0953	2.8032	1.0979
C3	1.5383	2.6332		2.7137	1.8357	3.5547	2.1893	1.0953	3.5362	1.0979	2.8032
Cl4	1.8705	2.7137	2.7137		4.4198	4.4198	2.4056	2.7453	2.7453	3.0312	3.0312
Cl5	2.8191	3.5547	1.8357	4.4198		3.5190	2.9647	2.3793	4.5573	2.4017	3.8286
Cl6	2.8191	1.8357	3.5547	4.4198	3.5190		2.9647	4.5573	2.3793	3.8286	2.4017
H7	1.0973	2.1893	2.1893	2.4056	2.9647	2.9647		2.5686	2.5686	3.0998	3.0998
H8	2.1712	3.5362	1.0953	2.7453	2.3793	4.5573	2.5686		4.2931	1.7912	3.7489
H9	2.1712	1.0953	3.5362	2.7453	4.5573	2.3793	2.5686	4.2931		3.7489	1.7912
H10	2.1893	2.8032	1.0979	3.0312	2.4017	3.8286	3.0998	1.7912	3.7489		2.5263
H11	2.1893	1.0979	2.8032	3.0312	3.8286	2.4017	3.0998	3.7489	1.7912	2.5263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.052	C1	C2	H9	109.921
C1	C2	H11	111.192	C1	C3	Cl5	113.052
C1	C3	H8	109.921	C1	C3	H10	111.192
C2	C1	C3	117.719	C2	C1	Cl4	105.096
C2	C1	H7	111.233	C3	C1	Cl4	105.096
C3	C1	H7	111.233	Cl4	C1	H7	105.309
Cl5	C3	H8	105.752	Cl5	C3	H10	107.212
Cl6	C2	H9	105.752	Cl6	C2	H11	107.212
H8	C3	H10	109.512	H9	C2	H11	109.512

All results from a given calculation for C₃H₅Cl₃ (Propane, 1,2,3-trichloro-)

using model chemistry: BLYP/6-31G**

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	-0.138
2	C	-0.243
3	C	-0.243
4	Cl	-0.078
5	Cl	-0.060
6	Cl	-0.060
7	H	0.173
8	H	0.170
9	H	0.170
10	H	0.155
11	H	0.155

	x	y	z	Total
	-0.230	1.641	0.000	1.657
CHELPG
AIM
ESP

<r²>	376.316
(<r²>)^1/2	19.399

All results from a given calculation for C3H5Cl3 (Propane, 1,2,3-trichloro-)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₅Cl₃ (Propane, 1,2,3-trichloro-)