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	hartrees
Energy at 0K	-1497.987649
Energy at 298.15K	-1497.993521
Nuclear repulsion energy	420.529100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3073	2.87
2	A'	3124	3030	1.85
3	A'	3094	3001	12.35
4	A'	1467	1423	4.50
5	A'	1310	1271	16.91
6	A'	1255	1217	1.64
7	A'	1181	1145	20.12
8	A'	1029	998	1.54
9	A'	868	842	11.44
10	A'	787	763	4.20
11	A'	690	669	118.85
12	A'	392	380	0.12
13	A'	330	320	0.69
14	A'	165	160	6.61
15	A'	110	107	2.31
16	A"	3164	3069	0.59
17	A"	3093	3001	0.17
18	A"	1447	1404	6.07
19	A"	1376	1335	0.01
20	A"	1266	1228	3.59
21	A"	1137	1103	0.44
22	A"	1116	1082	0.62
23	A"	857	832	4.04
24	A"	727	705	16.44
25	A"	251	243	12.90
26	A"	245	237	0.09
27	A"	35	34	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.579	0.000
C2	-0.299	0.276	1.305
C3	-0.299	0.276	-1.305
Cl4	0.706	2.402	0.000
Cl5	-0.299	-1.486	-1.728
Cl6	-0.299	-1.486	1.728
H7	1.438	0.131	0.000
H8	0.199	0.787	-2.137
H9	0.199	0.787	2.137
H10	-1.347	0.602	-1.255
H11	-1.347	0.602	1.255

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5279	1.5279	1.8434	2.7910	2.7910	1.0978	2.1606	2.1606	2.1797	2.1797
C2	1.5279		2.6108	2.6893	3.5084	1.8127	2.1774	3.5160	1.0960	2.7854	1.0986
C3	1.5279	2.6108		2.6893	1.8127	3.5084	2.1774	1.0960	3.5160	1.0986	2.7854
Cl4	1.8434	2.6893	2.6893		4.3722	4.3722	2.3862	2.7265	2.7265	3.0048	3.0048
Cl5	2.7910	3.5084	1.8127	4.3722		3.4561	2.9356	2.3633	4.5122	2.3841	3.7890
Cl6	2.7910	1.8127	3.5084	4.3722	3.4561		2.9356	4.5122	2.3633	3.7890	2.3841
H7	1.0978	2.1774	2.1774	2.3862	2.9356	2.9356		2.5562	2.5562	3.0904	3.0904
H8	2.1606	3.5160	1.0960	2.7265	2.3633	4.5122	2.5562		4.2749	1.7898	3.7324
H9	2.1606	1.0960	3.5160	2.7265	4.5122	2.3633	2.5562	4.2749		3.7324	1.7898
H10	2.1797	2.7854	1.0986	3.0048	2.3841	3.7890	3.0904	1.7898	3.7324		2.5094
H11	2.1797	1.0986	2.7854	3.0048	3.7890	2.3841	3.0904	3.7324	1.7898	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.055	C1	C2	H9	109.764
C1	C2	H11	111.120	C1	C3	Cl5	113.055
C1	C3	H8	109.764	C1	C3	H10	111.120
C2	C1	C3	117.381	C2	C1	Cl4	105.441
C2	C1	H7	110.979	C3	C1	Cl4	105.441
C3	C1	H7	110.979	Cl4	C1	H7	105.631
Cl5	C3	H8	106.038	Cl5	C3	H10	107.397
Cl6	C2	H9	106.038	Cl6	C2	H11	107.397
H8	C3	H10	109.280	H9	C2	H11	109.280

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.100
2	C	0.021
3	C	0.021
4	Cl	-0.110
5	Cl	-0.113
6	Cl	-0.113
7	H	0.076
8	H	0.085
9	H	0.085
10	H	0.074
11	H	0.074

	x	y	z	Total
	-0.216	1.555	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	6.619	1.037	0.000
y	1.037	12.855	0.000
z	0.000	0.000	8.342

<r²>	368.217
(<r²>)^1/2	19.189

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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