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	hartrees
Energy at 0K	-1495.092713
Energy at 298.15K	-1495.098866
HF Energy	-1495.092713
Nuclear repulsion energy	424.910740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3014	3.07
2	A'	3289	2981	3.91
3	A'	3254	2949	17.98
4	A'	1622	1470	4.63
5	A'	1470	1332	18.72
6	A'	1384	1254	1.51
7	A'	1326	1202	31.02
8	A'	1132	1026	1.70
9	A'	931	844	14.56
10	A'	875	793	2.09
11	A'	761	690	153.54
12	A'	418	379	0.38
13	A'	360	327	0.59
14	A'	177	161	7.15
15	A'	114	103	3.04
16	A"	3320	3009	0.83
17	A"	3251	2947	0.02
18	A"	1603	1453	7.75
19	A"	1515	1373	0.48
20	A"	1415	1282	5.73
21	A"	1259	1141	0.92
22	A"	1189	1078	0.00
23	A"	936	848	3.98
24	A"	802	727	16.85
25	A"	281	254	13.10
26	A"	268	242	0.05
27	A"	0	0	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.538	0.000
C2	-0.308	0.270	1.314
C3	-0.308	0.270	-1.314
Cl4	0.739	2.319	0.000
Cl5	-0.308	-1.435	-1.840
Cl6	-0.308	-1.435	1.840
H7	1.394	0.079	0.000
H8	0.184	0.805	-2.104
H9	0.184	0.805	2.104
H10	-1.332	0.599	-1.260
H11	-1.332	0.599	1.260

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5274	1.5274	1.8086	2.7952	2.7952	1.0753	2.1340	2.1340	2.1608	2.1608
C2	1.5274		2.6283	2.6498	3.5855	1.7843	2.1595	3.4946	1.0737	2.7893	1.0767
C3	1.5274	2.6283		2.6498	1.7843	3.5855	2.1595	1.0737	3.4946	1.0767	2.7893
Cl4	1.8086	2.6498	2.6498		4.3097	4.3097	2.3343	2.6506	2.6506	2.9726	2.9726
Cl5	2.7952	3.5855	1.7843	4.3097		3.6799	2.9285	2.3087	4.5623	2.3495	3.8457
Cl6	2.7952	1.7843	3.5855	4.3097	3.6799		2.9285	4.5623	2.3087	3.8457	2.3495
H7	1.0753	2.1595	2.1595	2.3343	2.9285	2.9285		2.5334	2.5334	3.0483	3.0483
H8	2.1340	3.4946	1.0737	2.6506	2.3087	4.5623	2.5334		4.2078	1.7483	3.6954
H9	2.1340	1.0737	3.4946	2.6506	4.5623	2.3087	2.5334	4.2078		3.6954	1.7483
H10	2.1608	2.7893	1.0767	2.9726	2.3495	3.8457	3.0483	1.7483	3.6954		2.5190
H11	2.1608	1.0767	2.7893	2.9726	3.8457	2.3495	3.0483	3.6954	1.7483	2.5190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.918	C1	C2	H9	109.012
C1	C2	H11	110.964	C1	C3	Cl5	114.918
C1	C3	H8	109.012	C1	C3	H10	110.964
C2	C1	C3	118.723	C2	C1	Cl4	104.867
C2	C1	H7	110.945	C3	C1	Cl4	104.867
C3	C1	H7	110.945	Cl4	C1	H7	105.226
Cl5	C3	H8	105.028	Cl5	C3	H10	107.840
Cl6	C2	H9	105.028	Cl6	C2	H11	107.840
H8	C3	H10	108.786	H9	C2	H11	108.786

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

using model chemistry: HF/Def2TZVPP

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	0.112
2	C	-0.030
3	C	-0.030
4	Cl	-0.187
5	Cl	-0.161
6	Cl	-0.161
7	H	0.076
8	H	0.109
9	H	0.109
10	H	0.081
11	H	0.081

	x	y	z	Total
	-0.282	1.652	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	7.865	0.953	0.000
y	0.953	13.189	0.000
z	0.000	0.000	9.482

<r²>	362.716
(<r²>)^1/2	19.045

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

using model chemistry: HF/Def2TZVPP

States and conformations

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