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	hartrees
Energy at 0K	-1495.115303
Energy at 298.15K	-1495.121478
Nuclear repulsion energy	424.387235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3027	1.85
2	A'	3289	2994	3.52
3	A'	3253	2962	16.75
4	A'	1622	1477	4.58
5	A'	1468	1336	17.08
6	A'	1383	1259	1.82
7	A'	1323	1205	30.32
8	A'	1132	1031	1.32
9	A'	931	847	14.17
10	A'	870	792	2.21
11	A'	756	688	158.00
12	A'	419	381	0.42
13	A'	359	327	0.60
14	A'	177	161	7.21
15	A'	114	103	3.05
16	A"	3320	3023	0.38
17	A"	3251	2959	0.17
18	A"	1603	1459	7.85
19	A"	1516	1380	0.55
20	A"	1413	1287	6.58
21	A"	1258	1145	0.75
22	A"	1191	1084	0.00
23	A"	937	853	3.70
24	A"	796	725	17.35
25	A"	279	254	13.61
26	A"	266	242	0.05
27	A"	8	7	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.568	0.000
C2	-0.307	0.276	1.300
C3	-0.307	0.276	-1.300
Cl4	0.733	2.355	0.000
Cl5	-0.307	-1.459	-1.737
Cl6	-0.307	-1.459	1.737
H7	1.403	0.107	0.000
H8	0.178	0.784	-2.112
H9	0.178	0.784	2.112
H10	-1.335	0.594	-1.242
H11	-1.335	0.594	1.242

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5232	1.5232	1.8128	2.7694	2.7694	1.0758	2.1381	2.1381	2.1590	2.1590
C2	1.5232		2.5994	2.6638	3.4970	1.7889	2.1550	3.4833	1.0741	2.7596	1.0773
C3	1.5232	2.5994		2.6638	1.7889	3.4970	2.1550	1.0741	3.4833	1.0773	2.7596
Cl4	1.8128	2.6638	2.6638		4.3183	4.3183	2.3464	2.6900	2.6900	2.9864	2.9864
Cl5	2.7694	3.4970	1.7889	4.3183		3.4733	2.8973	2.3258	4.4810	2.3485	3.7603
Cl6	2.7694	1.7889	3.4970	4.3183	3.4733		2.8973	4.4810	2.3258	3.7603	2.3485
H7	1.0758	2.1550	2.1550	2.3464	2.8973	2.8973		2.5340	2.5340	3.0457	3.0457
H8	2.1381	3.4833	1.0741	2.6900	2.3258	4.4810	2.5340		4.2238	1.7555	3.6838
H9	2.1381	1.0741	3.4833	2.6900	4.4810	2.3258	2.5340	4.2238		3.6838	1.7555
H10	2.1590	2.7596	1.0773	2.9864	2.3485	3.7603	3.0457	1.7555	3.6838		2.4831
H11	2.1590	1.0773	2.7596	2.9864	3.7603	2.3485	3.0457	3.6838	1.7555	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.227	C1	C2	H9	109.598
C1	C2	H11	111.088	C1	C3	Cl5	113.227
C1	C3	H8	109.598	C1	C3	H10	111.088
C2	C1	C3	117.145	C2	C1	Cl4	105.646
C2	C1	H7	110.854	C3	C1	Cl4	105.646
C3	C1	H7	110.854	Cl4	C1	H7	105.798
Cl5	C3	H8	105.937	Cl5	C3	H10	107.432
Cl6	C2	H9	105.937	Cl6	C2	H11	107.432
H8	C3	H10	109.373	H9	C2	H11	109.373

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

using model chemistry: HF/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	0.203
2	C	-0.270
3	C	-0.270
4	Cl	-0.420
5	Cl	-0.327
6	Cl	-0.327
7	H	0.310
8	H	0.285
9	H	0.285
10	H	0.265
11	H	0.265

	x	y	z	Total
	-0.287	1.667	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	9.141	0.968	0.000
y	0.968	14.071	0.000
z	0.000	0.000	10.838

<r²>	363.649
(<r²>)^1/2	19.070

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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