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	hartrees
Energy at 0K	-1497.994569
Energy at 298.15K
HF Energy	-1497.994569
Nuclear repulsion energy	424.655044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3048	0.95
2	A'	3151	3014	1.59
3	A'	3114	2979	12.52
4	A'	1502	1437	6.44
5	A'	1346	1288	9.14
6	A'	1283	1227	0.91
7	A'	1229	1175	20.07
8	A'	1048	1003	0.94
9	A'	881	842	13.17
10	A'	828	792	1.73
11	A'	731	699	105.06
12	A'	403	385	0.20
13	A'	342	327	0.37
14	A'	166	159	6.45
15	A'	107	102	2.28
16	A"	3182	3044	0.12
17	A"	3115	2979	0.03
18	A"	1482	1417	9.00
19	A"	1390	1329	0.14
20	A"	1300	1243	2.33
21	A"	1159	1109	0.48
22	A"	1125	1076	0.17
23	A"	872	834	4.71
24	A"	766	732	12.96
25	A"	259	248	11.19
26	A"	250	239	0.80
27	A"	19i	19i	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.551	0.000
C2	-0.309	0.275	1.305
C3	-0.309	0.275	-1.305
Cl4	0.740	2.337	0.000
Cl5	-0.309	-1.448	-1.792
Cl6	-0.309	-1.448	1.792
H7	1.408	0.080	0.000
H8	0.179	0.808	-2.113
H9	0.179	0.808	2.113
H10	-1.344	0.602	-1.237
H11	-1.344	0.602	1.237

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5241	1.5241	1.8133	2.7842	2.7842	1.0864	2.1428	2.1428	2.1624	2.1624
C2	1.5241		2.6091	2.6563	3.5438	1.7903	2.1655	3.4928	1.0844	2.7638	1.0872
C3	1.5241	2.6091		2.6563	1.7903	3.5438	2.1655	1.0844	3.4928	1.0872	2.7638
Cl4	1.8133	2.6563	2.6563		4.3172	4.3172	2.3535	2.6674	2.6674	2.9802	2.9802
Cl5	2.7842	3.5438	1.7903	4.3172		3.5850	2.9152	2.3303	4.5362	2.3626	3.8018
Cl6	2.7842	1.7903	3.5438	4.3172	3.5850		2.9152	4.5362	2.3303	3.8018	2.3626
H7	1.0864	2.1655	2.1655	2.3535	2.9152	2.9152		2.5502	2.5502	3.0622	3.0622
H8	2.1428	3.4928	1.0844	2.6674	2.3303	4.5362	2.5502		4.2251	1.7683	3.6855
H9	2.1428	1.0844	3.4928	2.6674	4.5362	2.3303	2.5502	4.2251		3.6855	1.7683
H10	2.1624	2.7638	1.0872	2.9802	2.3626	3.8018	3.0622	1.7683	3.6855		2.4746
H11	2.1624	1.0872	2.7638	2.9802	3.8018	2.3626	3.0622	3.6855	1.7683	2.4746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.046	C1	C2	H9	109.310
C1	C2	H11	110.692	C1	C3	Cl5	114.046
C1	C3	H8	109.310	C1	C3	H10	110.692
C2	C1	C3	117.727	C2	C1	Cl4	105.155
C2	C1	H7	110.994	C3	C1	Cl4	105.155
C3	C1	H7	110.994	Cl4	C1	H7	105.771
Cl5	C3	H8	105.679	Cl5	C3	H10	107.873
Cl6	C2	H9	105.679	Cl6	C2	H11	107.873
H8	C3	H10	109.036	H9	C2	H11	109.036

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.353
2	C	-0.296
3	C	-0.296
4	Cl	-0.413
5	Cl	-0.287
6	Cl	-0.287
7	H	0.231
8	H	0.259
9	H	0.259
10	H	0.239
11	H	0.239

	x	y	z	Total
	-0.241	1.554	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	9.728	1.017	0.000
y	1.017	14.663	0.000
z	0.000	0.000	11.569

<r²>	362.022
(<r²>)^1/2	19.027

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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