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	hartrees
Energy at 0K	-1497.721621
Energy at 298.15K	-1497.727548
Nuclear repulsion energy	423.404016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3055	3.28
2	A'	3151	3014	2.62
3	A'	3121	2986	13.18
4	A'	1513	1448	5.70
5	A'	1367	1307	20.39
6	A'	1294	1238	1.65
7	A'	1233	1179	22.96
8	A'	1061	1015	2.40
9	A'	881	843	14.35
10	A'	817	782	2.57
11	A'	724	692	117.04
12	A'	393	376	0.13
13	A'	339	324	0.57
14	A'	165	158	7.42
15	A'	111	106	2.50
16	A"	3190	3052	0.51
17	A"	3122	2986	0.22
18	A"	1494	1429	9.84
19	A"	1402	1342	0.05
20	A"	1320	1263	2.10
21	A"	1179	1128	0.57
22	A"	1131	1082	0.24
23	A"	874	836	5.43
24	A"	759	726	15.09
25	A"	255	244	13.36
26	A"	249	238	0.19
27	A"	34	32	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.579	0.000
C2	-0.296	0.270	1.303
C3	-0.296	0.270	-1.303
Cl4	0.695	2.380	0.000
Cl5	-0.296	-1.473	-1.723
Cl6	-0.296	-1.473	1.723
H7	1.433	0.129	0.000
H8	0.197	0.786	-2.128
H9	0.197	0.786	2.128
H10	-1.335	0.602	-1.248
H11	-1.335	0.602	1.248

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5264	1.5264	1.8196	2.7778	2.7778	1.0922	2.1513	2.1513	2.1686	2.1686
C2	1.5264		2.6050	2.6702	3.4916	1.7934	2.1691	3.5034	1.0904	2.7742	1.0927
C3	1.5264	2.6050		2.6702	1.7934	3.4916	2.1691	1.0904	3.5034	1.0927	2.7742
Cl4	1.8196	2.6702	2.6702		4.3356	4.3356	2.3692	2.7051	2.7051	2.9739	2.9739
Cl5	2.7778	3.4916	1.7934	4.3356		3.4452	2.9192	2.3472	4.4911	2.3690	3.7699
Cl6	2.7778	1.7934	3.4916	4.3356	3.4452		2.9192	4.4911	2.3472	3.7699	2.3690
H7	1.0922	2.1691	2.1691	2.3692	2.9192	2.9192		2.5470	2.5470	3.0734	3.0734
H8	2.1513	3.5034	1.0904	2.7051	2.3472	4.4911	2.5470		4.2553	1.7762	3.7117
H9	2.1513	1.0904	3.5034	2.7051	4.4911	2.3472	2.5470	4.2553		3.7117	1.7762
H10	2.1686	2.7742	1.0927	2.9739	2.3690	3.7699	3.0734	1.7762	3.7117		2.4961
H11	2.1686	1.0927	2.7742	2.9739	3.7699	2.3690	3.0734	3.7117	1.7762	2.4961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.351	C1	C2	H9	109.463
C1	C2	H11	110.701	C1	C3	Cl5	113.351
C1	C3	H8	109.463	C1	C3	H10	110.701
C2	C1	C3	117.150	C2	C1	Cl4	105.550
C2	C1	H7	110.768	C3	C1	Cl4	105.550
C3	C1	H7	110.768	Cl4	C1	H7	106.205
Cl5	C3	H8	106.395	Cl5	C3	H10	107.861
Cl6	C2	H9	106.395	Cl6	C2	H11	107.861
H8	C3	H10	108.901	H9	C2	H11	108.901

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.257	0.096
2	C	-0.421	-0.405
3	C	-0.421	-0.405
4	Cl	-0.047	-0.155
5	Cl	-0.034	-0.089
6	Cl	-0.034	-0.089
7	H	0.256	0.181
8	H	0.247	0.205
9	H	0.247	0.205
10	H	0.232	0.228
11	H	0.232	0.228

	x	y	z	Total
	-0.213	1.664	0.000	1.678
CHELPG
AIM
ESP	-0.207	1.673	0.000	1.686

<r²>	363.856
(<r²>)^1/2	19.075

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

using model chemistry: B3PW91/6-31G*

States and conformations

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