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	hartrees
Energy at 0K	-1497.358603
Energy at 298.15K	-1497.364555
HF Energy	-1497.358603
Nuclear repulsion energy	424.833069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3052	1.29
2	A'	3149	3007	1.83
3	A'	3120	2979	12.55
4	A'	1492	1424	6.94
5	A'	1357	1295	19.34
6	A'	1284	1226	1.72
7	A'	1224	1169	20.80
8	A'	1059	1011	1.76
9	A'	886	846	14.24
10	A'	825	787	2.17
11	A'	733	700	115.75
12	A'	396	378	0.16
13	A'	343	328	0.50
14	A'	167	159	7.05
15	A'	112	107	2.46
16	A"	3193	3049	0.11
17	A"	3121	2980	0.09
18	A"	1472	1405	11.15
19	A"	1392	1329	0.09
20	A"	1309	1250	1.36
21	A"	1170	1117	0.63
22	A"	1137	1086	0.16
23	A"	869	830	5.39
24	A"	767	732	14.64
25	A"	255	244	12.70
26	A"	251	240	0.23
27	A"	24	23	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.693	0.000
C2	-0.184	0.219	1.330
C3	-0.184	0.219	-1.330
Cl4	0.355	2.448	0.000
Cl5	-0.184	-1.508	-1.636
Cl6	-0.184	-1.508	1.636
H7	1.495	0.377	0.000
H8	0.348	0.683	-2.150
H9	0.348	0.683	2.150
H10	-1.232	0.560	-1.350
H11	-1.232	0.560	1.350

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5491	1.5491	1.7577	2.8162	2.8162	1.0890	2.1528	2.1528	2.1632	2.1632
C2	1.5491		2.6597	2.6511	3.4325	1.7542	2.1481	3.5510	1.0824	2.8977	1.1016
C3	1.5491	2.6597		2.6511	1.7542	3.4325	2.1481	1.0824	3.5510	1.1016	2.8977
Cl4	1.7577	2.6511	2.6511		4.3153	4.3153	2.3645	2.7821	2.7821	2.8114	2.8114
Cl5	2.8162	3.4325	1.7542	4.3153		3.2729	3.0088	2.3125	4.4071	2.3360	3.7811
Cl6	2.8162	1.7542	3.4325	4.3153	3.2729		3.0088	4.4071	2.3125	3.7811	2.3360
H7	1.0890	2.1481	2.1481	2.3645	3.0088	3.0088		2.4560	2.4560	3.0483	3.0483
H8	2.1528	3.5510	1.0824	2.7821	2.3125	4.4071	2.4560		4.3004	1.7750	3.8425
H9	2.1528	1.0824	3.5510	2.7821	4.4071	2.3125	2.4560	4.3004		3.8425	1.7750
H10	2.1632	2.8977	1.1016	2.8114	2.3360	3.7811	3.0483	1.7750	3.8425		2.7008
H11	2.1632	1.1016	2.8977	2.8114	3.7811	2.3360	3.0483	3.8425	1.7750	2.7008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	116.838	C1	C2	H9	108.482
C1	C2	H11	108.200	C1	C3	Cl5	116.838
C1	C3	H8	108.482	C1	C3	H10	108.200
C2	C1	C3	118.290	C2	C1	Cl4	106.415
C2	C1	H7	107.748	C3	C1	Cl4	106.415
C3	C1	H7	107.748	Cl4	C1	H7	110.096
Cl5	C3	H8	106.819	Cl5	C3	H10	107.561
Cl6	C2	H9	106.819	Cl6	C2	H11	107.561
H8	C3	H10	108.719	H9	C2	H11	108.719

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

using model chemistry: HSEh1PBE/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	0.001
2	C	-0.592
3	C	-0.592
4	Cl	-0.068
5	Cl	0.046
6	Cl	0.046
7	H	0.247
8	H	0.233
9	H	0.233
10	H	0.224
11	H	0.224

	x	y	z	Total
	-0.216	1.648	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	8.149	0.961	0.000
y	0.961	13.574	0.000
z	0.000	0.000	9.690

<r²>	361.964
(<r²>)^1/2	19.025

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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