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	hartrees
Energy at 0K	-1478.874534
Energy at 298.15K	-1478.880582
Nuclear repulsion energy	420.554026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3059	3.49
2	A'	3667	2994	4.24
3	A'	3621	2956	3.64
4	A'	1769	1444	2.19
5	A'	1589	1298	13.52
6	A'	1462	1194	2.01
7	A'	1418	1158	33.32
8	A'	1209	987	0.31
9	A'	1036	846	5.14
10	A'	981	801	24.06
11	A'	929	759	71.67
12	A'	434	354	0.71
13	A'	386	315	0.29
14	A'	175	143	10.20
15	A'	107	88	5.14
16	A"	3745	3058	2.29
17	A"	3620	2956	0.86
18	A"	1756	1434	2.21
19	A"	1637	1337	0.09
20	A"	1505	1229	21.22
21	A"	1336	1091	0.11
22	A"	1297	1059	0.01
23	A"	1002	818	4.47
24	A"	948	774	5.46
25	A"	285	233	11.92
26	A"	268	219	5.68
27	A"	28	23	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.595	0.000
C2	-0.321	0.280	1.313
C3	-0.321	0.280	-1.313
Cl4	0.769	2.393	0.000
Cl5	-0.321	-1.486	-1.707
Cl6	-0.321	-1.486	1.707
H7	1.420	0.103	0.000
H8	0.164	0.791	-2.145
H9	0.164	0.791	2.145
H10	-1.358	0.611	-1.246
H11	-1.358	0.611	1.246

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5519	1.5519	1.8273	2.7981	2.7981	1.0929	2.1723	2.1723	2.1904	2.1904
C2	1.5519		2.6263	2.7162	3.4987	1.8092	2.1874	3.5294	1.0902	2.7807	1.0905
C3	1.5519	2.6263		2.7162	1.8092	3.4987	2.1874	1.0902	3.5294	1.0905	2.7807
Cl4	1.8273	2.7162	2.7162		4.3760	4.3760	2.3811	2.7452	2.7452	3.0416	3.0416
Cl5	2.7981	3.4987	1.8092	4.3760		3.4145	2.9099	2.3684	4.5010	2.3840	3.7670
Cl6	2.7981	1.8092	3.4987	4.3760	3.4145		2.9099	4.5010	2.3684	3.7670	2.3840
H7	1.0929	2.1874	2.1874	2.3811	2.9099	2.9099		2.5790	2.5790	3.0860	3.0860
H8	2.1723	3.5294	1.0902	2.7452	2.3684	4.5010	2.5790		4.2906	1.7772	3.7212
H9	2.1723	1.0902	3.5294	2.7452	4.5010	2.3684	2.5790	4.2906		3.7212	1.7772
H10	2.1904	2.7807	1.0905	3.0416	2.3840	3.7670	3.0860	1.7772	3.7212		2.4913
H11	2.1904	1.0905	2.7807	3.0416	3.7670	2.3840	3.0860	3.7212	1.7772	2.4913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.486	C1	C2	H9	109.363
C1	C2	H11	110.766	C1	C3	Cl5	112.486
C1	C3	H8	109.363	C1	C3	H10	110.766
C2	C1	C3	115.594	C2	C1	Cl4	106.703
C2	C1	H7	110.396	C3	C1	Cl4	106.703
C3	C1	H7	110.396	Cl4	C1	H7	106.523
Cl5	C3	H8	106.910	Cl5	C3	H10	108.029
Cl6	C2	H9	106.910	Cl6	C2	H11	108.029
H8	C3	H10	109.167	H9	C2	H11	109.167

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

using model chemistry: HF/STO-3G

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	0.027
2	C	-0.059
3	C	-0.059
4	Cl	-0.171
5	Cl	-0.152
6	Cl	-0.152
7	H	0.119
8	H	0.116
9	H	0.116
10	H	0.107
11	H	0.107

	x	y	z	Total
	-0.385	2.020	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	2.503	0.619	0.000
y	0.619	7.285	0.000
z	0.000	0.000	3.053

<r²>	366.823
(<r²>)^1/2	19.153

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

using model chemistry: HF/STO-3G

States and conformations

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