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	hartrees
Energy at 0K	-1497.719167
Energy at 298.15K	-1497.724696
Nuclear repulsion energy	406.612116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3127	4.05
2	A'	3100	3077	0.65
3	A'	3068	3045	7.42
4	A'	1495	1483	7.06
5	A'	1292	1282	21.73
6	A'	1248	1239	1.39
7	A'	1151	1142	15.21
8	A'	1007	999	2.17
9	A'	850	843	8.54
10	A'	684	679	8.35
11	A'	583	578	129.50
12	A'	387	384	0.56
13	A'	289	287	1.91
14	A'	150	149	9.63
15	A'	98	97	3.25
16	A"	3146	3122	0.41
17	A"	3068	3045	0.59
18	A"	1475	1464	10.83
19	A"	1374	1364	0.22
20	A"	1266	1256	3.02
21	A"	1128	1120	0.00
22	A"	1095	1086	1.28
23	A"	858	851	4.74
24	A"	618	613	20.09
25	A"	232	230	18.53
26	A"	219	218	1.11
27	A"	40	40	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.557	0.000
C2	-0.311	0.312	1.314
C3	-0.311	0.312	-1.314
Cl4	0.745	2.503	0.000
Cl5	-0.311	-1.546	-1.792
Cl6	-0.311	-1.546	1.792
H7	1.441	0.136	0.000
H8	0.192	0.803	-2.152
H9	0.192	0.803	2.152
H10	-1.366	0.607	-1.264
H11	-1.366	0.607	1.264

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5274	1.5274	1.9714	2.8605	2.8605	1.0963	2.1789	2.1789	2.1954	2.1954
C2	1.5274		2.6274	2.7644	3.6192	1.9187	2.1969	3.5363	1.0941	2.8005	1.0965
C3	1.5274	2.6274		2.7644	1.9187	3.6192	2.1969	1.0941	3.5363	1.0965	2.8005
Cl4	1.9714	2.7644	2.7644		4.5522	4.5522	2.4666	2.7974	2.7974	3.1064	3.1064
Cl5	2.8605	3.6192	1.9187	4.5522		3.5841	3.0186	2.4295	4.6182	2.4551	3.8840
Cl6	2.8605	1.9187	3.6192	4.5522	3.5841		3.0186	4.6182	2.4295	3.8840	2.4551
H7	1.0963	2.1969	2.1969	2.4666	3.0186	3.0186		2.5760	2.5760	3.1140	3.1140
H8	2.1789	3.5363	1.0941	2.7974	2.4295	4.6182	2.5760		4.3039	1.8041	3.7593
H9	2.1789	1.0941	3.5363	2.7974	4.6182	2.4295	2.5760	4.3039		3.7593	1.8041
H10	2.1954	2.8005	1.0965	3.1064	2.4551	3.8840	3.1140	1.8041	3.7593		2.5274
H11	2.1954	1.0965	2.8005	3.1064	3.8840	2.4551	3.1140	3.7593	1.8041	2.5274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.705	C1	C2	H9	111.358
C1	C2	H11	112.551	C1	C3	Cl5	111.705
C1	C3	H8	111.358	C1	C3	H10	112.551
C2	C1	C3	118.651	C2	C1	Cl4	103.664
C2	C1	H7	112.680	C3	C1	Cl4	103.664
C3	C1	H7	112.680	Cl4	C1	H7	103.320
Cl5	C3	H8	104.118	Cl5	C3	H10	105.772
Cl6	C2	H9	104.118	Cl6	C2	H11	105.772
H8	C3	H10	110.886	H9	C2	H11	110.886

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

using model chemistry: BLYP/6-31G

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	-0.204
2	C	-0.355
3	C	-0.355
4	Cl	-0.060
5	Cl	-0.029
6	Cl	-0.029
7	H	0.217
8	H	0.213
9	H	0.213
10	H	0.195
11	H	0.195

	x	y	z	Total
	-0.310	1.903	0.000	1.928
CHELPG
AIM
ESP

<r²>	393.534
(<r²>)^1/2	19.838

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

using model chemistry: BLYP/6-31G

States and conformations

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