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	hartrees
Energy at 0K	-1498.006424
Energy at 298.15K
HF Energy	-1498.006424
Nuclear repulsion energy	420.388811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3081	4.44
2	A'	3084	3039	2.86
3	A'	3052	3008	14.68
4	A'	1467	1446	5.69
5	A'	1311	1292	20.72
6	A'	1252	1234	1.87
7	A'	1182	1165	20.18
8	A'	1019	1005	1.90
9	A'	852	839	10.05
10	A'	751	740	6.29
11	A'	652	643	129.65
12	A'	390	384	0.20
13	A'	318	314	0.85
14	A'	163	161	6.47
15	A'	114	112	3.05
16	A"	3122	3077	1.20
17	A"	3052	3008	0.57
18	A"	1446	1425	7.31
19	A"	1361	1341	0.10
20	A"	1272	1253	2.03
21	A"	1135	1118	0.68
22	A"	1090	1074	0.35
23	A"	852	840	3.20
24	A"	688	678	17.71
25	A"	246	242	14.35
26	A"	238	235	0.24
27	A"	18i	18i	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.574	0.000
C2	-0.298	0.281	1.302
C3	-0.298	0.281	-1.302
Cl4	0.704	2.408	0.000
Cl5	-0.298	-1.490	-1.726
Cl6	-0.298	-1.490	1.726
H7	1.434	0.133	0.000
H8	0.197	0.785	-2.130
H9	0.197	0.785	2.130
H10	-1.340	0.601	-1.244
H11	-1.340	0.601	1.244

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5235	1.5235	1.8531	2.7892	2.7892	1.0909	2.1541	2.1541	2.1693	2.1693
C2	1.5235		2.6036	2.6879	3.5075	1.8204	2.1723	3.5040	1.0890	2.7694	1.0917
C3	1.5235	2.6036		2.6879	1.8204	3.5075	2.1723	1.0890	3.5040	1.0917	2.7694
Cl4	1.8531	2.6879	2.6879		4.3790	4.3790	2.3894	2.7256	2.7256	2.9983	2.9983
Cl5	2.7892	3.5075	1.8204	4.3790		3.4524	2.9352	2.3628	4.5046	2.3854	3.7788
Cl6	2.7892	1.8204	3.5075	4.3790	3.4524		2.9352	4.5046	2.3628	3.7788	2.3854
H7	1.0909	2.1723	2.1723	2.3894	2.9352	2.9352		2.5485	2.5485	3.0766	3.0766
H8	2.1541	3.5040	1.0890	2.7256	2.3628	4.5046	2.5485		4.2605	1.7837	3.7124
H9	2.1541	1.0890	3.5040	2.7256	4.5046	2.3628	2.5485	4.2605		3.7124	1.7837
H10	2.1693	2.7694	1.0917	2.9983	2.3854	3.7788	3.0766	1.7837	3.7124		2.4880
H11	2.1693	1.0917	2.7694	2.9983	3.7788	2.3854	3.0766	3.7124	1.7837	2.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.744	C1	C2	H9	109.962
C1	C2	H11	111.018	C1	C3	Cl5	112.744
C1	C3	H8	109.962	C1	C3	H10	111.018
C2	C1	C3	117.397	C2	C1	Cl4	105.084
C2	C1	H7	111.305	C3	C1	Cl4	105.084
C3	C1	H7	111.305	Cl4	C1	H7	105.569
Cl5	C3	H8	105.850	Cl5	C3	H10	107.336
Cl6	C2	H9	105.850	Cl6	C2	H11	107.336
H8	C3	H10	109.761	H9	C2	H11	109.761

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

using model chemistry: B97D3/TZVP

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	-0.111
2	C	-0.200
3	C	-0.200
4	Cl	-0.124
5	Cl	-0.108
6	Cl	-0.108
7	H	0.193
8	H	0.176
9	H	0.176
10	H	0.153
11	H	0.153

	x	y	z	Total
	-0.220	1.592	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	7.644	1.160	0.000
y	1.160	14.075	0.000
z	0.000	0.000	9.482

<r²>	368.728
(<r²>)^1/2	19.202

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

using model chemistry: B97D3/TZVP

States and conformations

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