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	hartrees
Energy at 0K	-1490.823236
Energy at 298.15K	-1490.829170
Nuclear repulsion energy	422.916860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3062	0.77
2	A'	3157	3028	0.49
3	A'	3120	2993	7.84
4	A'	1539	1476	11.35
5	A'	1366	1310	12.12
6	A'	1319	1265	2.32
7	A'	1235	1185	13.46
8	A'	1050	1007	3.50
9	A'	869	834	11.59
10	A'	794	762	1.65
11	A'	703	675	111.56
12	A'	404	388	0.16
13	A'	337	324	0.58
14	A'	170	163	7.24
15	A'	113	108	2.59
16	A"	3186	3057	0.07
17	A"	3120	2994	0.02
18	A"	1518	1456	17.83
19	A"	1401	1344	0.26
20	A"	1335	1281	0.05
21	A"	1201	1153	0.00
22	A"	1103	1058	0.65
23	A"	885	849	7.23
24	A"	729	700	12.20
25	A"	258	247	11.87
26	A"	250	240	0.10
27	A"	30	29	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.585	0.000
C2	-0.301	0.277	1.296
C3	-0.301	0.277	-1.296
Cl4	0.705	2.402	0.000
Cl5	-0.301	-1.487	-1.692
Cl6	-0.301	-1.487	1.692
H7	1.444	0.129	0.000
H8	0.188	0.780	-2.132
H9	0.188	0.780	2.132
H10	-1.339	0.607	-1.224
H11	-1.339	0.607	1.224

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5303	1.5303	1.8344	2.7787	2.7787	1.0917	2.1574	2.1574	2.1698	2.1698
C2	1.5303		2.5929	2.6840	3.4702	1.8083	2.1789	3.4996	1.0909	2.7459	1.0923
C3	1.5303	2.5929		2.6840	1.8083	3.4702	2.1789	1.0909	3.4996	1.0923	2.7459
Cl4	1.8344	2.6840	2.6840		4.3584	4.3584	2.3899	2.7280	2.7280	2.9825	2.9825
Cl5	2.7787	3.4702	1.8083	4.3584		3.3834	2.9187	2.3611	4.4724	2.3843	3.7372
Cl6	2.7787	1.8083	3.4702	4.3584	3.3834		2.9187	4.4724	2.3611	3.7372	2.3843
H7	1.0917	2.1789	2.1789	2.3899	2.9187	2.9187		2.5593	2.5593	3.0782	3.0782
H8	2.1574	3.4996	1.0909	2.7280	2.3611	4.4724	2.5593		4.2644	1.7852	3.6912
H9	2.1574	1.0909	3.4996	2.7280	4.4724	2.3611	2.5593	4.2644		3.6912	1.7852
H10	2.1698	2.7459	1.0923	2.9825	2.3843	3.7372	3.0782	1.7852	3.6912		2.4477
H11	2.1698	1.0923	2.7459	2.9825	3.7372	2.3843	3.0782	3.6912	1.7852	2.4477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.403	C1	C2	H9	109.646
C1	C2	H11	110.541	C1	C3	Cl5	112.403
C1	C3	H8	109.646	C1	C3	H10	110.541
C2	C1	C3	115.806	C2	C1	Cl4	105.462
C2	C1	H7	111.300	C3	C1	Cl4	105.462
C3	C1	H7	111.300	Cl4	C1	H7	106.757
Cl5	C3	H8	106.415	Cl5	C3	H10	108.018
Cl6	C2	H9	106.415	Cl6	C2	H11	108.018
H8	C3	H10	109.708	H9	C2	H11	109.708

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

using model chemistry: B3PW91/3-21G*

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	-0.375
2	C	-0.514
3	C	-0.514
4	Cl	-0.021
5	Cl	-0.018
6	Cl	-0.018
7	H	0.312
8	H	0.295
9	H	0.295
10	H	0.279
11	H	0.279

	x	y	z	Total
	-0.232	1.697	0.000	1.713
CHELPG
AIM
ESP

<r²>	364.063
(<r²>)^1/2	19.080

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

using model chemistry: B3PW91/3-21G*

States and conformations

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