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	hartrees
Energy at 0K	-160.574099
Energy at 298.15K	-160.580096
Nuclear repulsion energy	180.183844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3090	5.99
2	A'	3389	3050	0.55
3	A'	3342	3008	18.50
4	A'	1645	1481	9.75
5	A'	1483	1334	22.01
6	A'	1396	1256	1.99
7	A'	1332	1199	28.64
8	A'	1145	1030	1.50
9	A'	947	852	9.81
10	A'	815	733	2.98
11	A'	681	612	175.14
12	A'	422	380	1.26
13	A'	335	301	1.53
14	A'	171	154	12.54
15	A'	108	97	5.46
16	A"	3429	3086	1.92
17	A"	3341	3006	1.68
18	A"	1627	1464	12.49
19	A"	1535	1381	0.40
20	A"	1444	1299	4.13
21	A"	1271	1143	0.05
22	A"	1231	1107	0.14
23	A"	964	867	3.60
24	A"	725	653	19.21
25	A"	272	245	19.44
26	A"	253	228	1.19
27	A"	4	3	2.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.425	0.000
C2	-0.287	0.169	1.306
C3	-0.287	0.169	-1.306
Cl4	0.790	2.297	0.000
Cl5	-0.287	-1.635	-1.761
Cl6	-0.287	-1.635	1.761
H7	1.435	-0.015	0.000
H8	0.205	0.656	-2.125
H9	0.205	0.656	2.125
H10	-1.318	0.468	-1.254
H11	-1.318	0.468	1.254

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5243	1.5243	1.9014	2.8108	2.8108	1.0738	2.1517	2.1517	2.1727	2.1727
C2	1.5243		2.6124	2.7194	3.5588	1.8609	2.1691	3.5001	1.0723	2.7762	1.0746
C3	1.5243	2.6124		2.7194	1.8609	3.5588	2.1691	1.0723	3.5001	1.0746	2.7762
Cl4	1.9014	2.7194	2.7194		4.4416	4.4416	2.4007	2.7474	2.7474	3.0598	3.0598
Cl5	2.8108	3.5588	1.8609	4.4416		3.5225	2.9482	2.3720	4.5381	2.3967	3.8183
Cl6	2.8108	1.8609	3.5588	4.4416	3.5225		2.9482	4.5381	2.3720	3.8183	2.3967
H7	1.0738	2.1691	2.1691	2.4007	2.9482	2.9482		2.5449	2.5449	3.0634	3.0634
H8	2.1517	3.5001	1.0723	2.7474	2.3720	4.5381	2.5449		4.2493	1.7646	3.7111
H9	2.1517	1.0723	3.5001	2.7474	4.5381	2.3720	2.5449	4.2493		3.7111	1.7646
H10	2.1727	2.7762	1.0746	3.0598	2.3967	3.8183	3.0634	1.7646	3.7111		2.5083
H11	2.1727	1.0746	2.7762	3.0598	3.8183	2.3967	3.0634	3.7111	1.7646	2.5083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.877	C1	C2	H9	110.723
C1	C2	H11	112.281	C1	C3	Cl5	111.877
C1	C3	H8	110.723	C1	C3	H10	112.281
C2	C1	C3	117.943	C2	C1	Cl4	104.550
C2	C1	H7	112.044	C3	C1	Cl4	104.550
C3	C1	H7	112.044	Cl4	C1	H7	104.104
Cl5	C3	H8	104.712	Cl5	C3	H10	106.355
Cl6	C2	H9	104.712	Cl6	C2	H11	106.355
H8	C3	H10	110.557	H9	C2	H11	110.557

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

using model chemistry: HF/LANL2DZ

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	-0.179
2	C	-0.397
3	C	-0.397
4	Cl	-0.124
5	Cl	-0.098
6	Cl	-0.098
7	H	0.282
8	H	0.270
9	H	0.270
10	H	0.237
11	H	0.237

	x	y	z	Total
	-0.424	2.250	0.000	2.290
CHELPG
AIM
ESP

	x	y	z
x	4.619	1.063	0.000
y	1.063	12.653	0.000
z	0.000	0.000	5.762

<r²>	203.709
(<r²>)^1/2	14.273

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

using model chemistry: HF/LANL2DZ

States and conformations

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