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	hartrees
Energy at 0K	-1490.544819
Energy at 298.15K	-1490.550373
Nuclear repulsion energy	408.606988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3135	1.03
2	A'	3109	3092	0.04
3	A'	3073	3057	3.93
4	A'	1505	1496	8.71
5	A'	1274	1267	18.79
6	A'	1258	1251	1.85
7	A'	1131	1125	13.45
8	A'	984	978	1.80
9	A'	838	834	8.39
10	A'	678	674	5.97
11	A'	598	594	128.41
12	A'	391	389	0.23
13	A'	293	291	1.31
14	A'	154	153	10.09
15	A'	102	101	2.93
16	A"	3148	3130	0.02
17	A"	3073	3056	0.06
18	A"	1483	1475	12.48
19	A"	1372	1364	0.05
20	A"	1249	1243	2.05
21	A"	1128	1122	0.04
22	A"	1073	1068	1.14
23	A"	845	840	5.41
24	A"	620	616	18.13
25	A"	226	225	19.15
26	A"	221	219	0.08
27	A"	43	43	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.564	0.000
C2	-0.301	0.321	1.307
C3	-0.301	0.321	-1.307
Cl4	0.707	2.516	0.000
Cl5	-0.301	-1.558	-1.743
Cl6	-0.301	-1.558	1.743
H7	1.460	0.153	0.000
H8	0.207	0.792	-2.153
H9	0.207	0.792	2.153
H10	-1.354	0.617	-1.249
H11	-1.354	0.617	1.249

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5248	1.5248	1.9691	2.8462	2.8462	1.0943	2.1778	2.1778	2.1914	2.1914
C2	1.5248		2.6135	2.7461	3.5822	1.9294	2.1997	3.5280	1.0931	2.7797	1.0948
C3	1.5248	2.6135		2.7461	1.9294	3.5822	2.1997	1.0931	3.5280	1.0948	2.7797
Cl4	1.9691	2.7461	2.7461		4.5446	4.5446	2.4799	2.8030	2.8030	3.0685	3.0685
Cl5	2.8462	3.5822	1.9294	4.5446		3.4855	3.0114	2.4391	4.5776	2.4661	3.8455
Cl6	2.8462	1.9294	3.5822	4.5446	3.4855		3.0114	4.5776	2.4391	3.8455	2.4661
H7	1.0943	2.1997	2.1997	2.4799	3.0114	3.0114		2.5715	2.5715	3.1135	3.1135
H8	2.1778	3.5280	1.0931	2.8030	2.4391	4.5776	2.5715		4.3052	1.8119	3.7466
H9	2.1778	1.0931	3.5280	2.8030	4.5776	2.4391	2.5715	4.3052		3.7466	1.8119
H10	2.1914	2.7797	1.0948	3.0685	2.4661	3.8455	3.1135	1.8119	3.7466		2.4978
H11	2.1914	1.0948	2.7797	3.0685	3.8455	2.4661	3.1135	3.7466	1.8119	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.421	C1	C2	H9	111.516
C1	C2	H11	112.516	C1	C3	Cl5	110.421
C1	C3	H8	111.516	C1	C3	H10	112.516
C2	C1	C3	117.959	C2	C1	Cl4	102.884
C2	C1	H7	113.222	C3	C1	Cl4	102.884
C3	C1	H7	113.222	Cl4	C1	H7	104.446
Cl5	C3	H8	104.152	Cl5	C3	H10	105.942
Cl6	C2	H9	104.152	Cl6	C2	H11	105.942
H8	C3	H10	111.815	H9	C2	H11	111.815

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

using model chemistry: BLYP/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	-0.311
2	C	-0.467
3	C	-0.467
4	Cl	-0.045
5	Cl	-0.024
6	Cl	-0.024
7	H	0.282
8	H	0.272
9	H	0.272
10	H	0.255
11	H	0.255

	x	y	z	Total
	-0.256	1.965	0.000	1.982
CHELPG
AIM
ESP

<r²>	388.842
(<r²>)^1/2	19.719

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

using model chemistry: BLYP/3-21G

States and conformations

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