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	hartrees
Energy at 0K	-1497.991472
Energy at 298.15K
HF Energy	-1497.991472
Nuclear repulsion energy	424.648676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3046	1.81
2	A'	3152	3013	1.74
3	A'	3115	2977	13.34
4	A'	1503	1436	6.49
5	A'	1347	1288	10.25
6	A'	1283	1227	0.71
7	A'	1229	1175	20.41
8	A'	1049	1002	1.25
9	A'	881	842	13.18
10	A'	829	793	1.72
11	A'	733	700	103.18
12	A'	402	385	0.20
13	A'	342	327	0.38
14	A'	167	160	6.65
15	A'	108	103	2.40
16	A"	3182	3042	0.30
17	A"	3115	2978	0.00
18	A"	1482	1417	8.80
19	A"	1390	1329	0.10
20	A"	1300	1243	1.93
21	A"	1160	1109	0.54
22	A"	1126	1076	0.24
23	A"	873	834	4.84
24	A"	767	733	12.95
25	A"	259	247	11.13
26	A"	250	239	0.92
27	A"	16i	16i	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.551	0.000
C2	-0.309	0.274	1.305
C3	-0.309	0.274	-1.305
Cl4	0.739	2.338	0.000
Cl5	-0.309	-1.448	-1.793
Cl6	-0.309	-1.448	1.793
H7	1.408	0.081	0.000
H8	0.179	0.808	-2.113
H9	0.179	0.808	2.113
H10	-1.344	0.602	-1.238
H11	-1.344	0.602	1.238

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5242	1.5242	1.8134	2.7848	2.7848	1.0863	2.1427	2.1427	2.1624	2.1624
C2	1.5242		2.6092	2.6570	3.5438	1.7901	2.1653	3.4928	1.0844	2.7642	1.0873
C3	1.5242	2.6092		2.6570	1.7901	3.5438	2.1653	1.0844	3.4928	1.0873	2.7642
Cl4	1.8134	2.6570	2.6570		4.3180	4.3180	2.3538	2.6678	2.6678	2.9802	2.9802
Cl5	2.7848	3.5438	1.7901	4.3180		3.5852	2.9155	2.3302	4.5362	2.3627	3.8022
Cl6	2.7848	1.7901	3.5438	4.3180	3.5852		2.9155	4.5362	2.3302	3.8022	2.3627
H7	1.0863	2.1653	2.1653	2.3538	2.9155	2.9155		2.5498	2.5498	3.0620	3.0620
H8	2.1427	3.4928	1.0844	2.6678	2.3302	4.5362	2.5498		4.2251	1.7681	3.6857
H9	2.1427	1.0844	3.4928	2.6678	4.5362	2.3302	2.5498	4.2251		3.6857	1.7681
H10	2.1624	2.7642	1.0873	2.9802	2.3627	3.8022	3.0620	1.7681	3.6857		2.4754
H11	2.1624	1.0873	2.7642	2.9802	3.8022	2.3627	3.0620	3.6857	1.7681	2.4754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.088	C1	C2	H9	109.283
C1	C2	H11	110.678	C1	C3	Cl5	114.088
C1	C3	H8	109.283	C1	C3	H10	110.678
C2	C1	C3	117.716	C2	C1	Cl4	105.184
C2	C1	H7	110.968	C3	C1	Cl4	105.184
C3	C1	H7	110.968	Cl4	C1	H7	105.787
Cl5	C3	H8	105.683	Cl5	C3	H10	107.892
Cl6	C2	H9	105.683	Cl6	C2	H11	107.892
H8	C3	H10	109.007	H9	C2	H11	109.007

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.069
2	C	-0.106
3	C	-0.106
4	Cl	-0.145
5	Cl	-0.134
6	Cl	-0.134
7	H	0.157
8	H	0.141
9	H	0.141
10	H	0.128
11	H	0.128

	x	y	z	Total
	-0.244	1.578	0.000	1.597
CHELPG
AIM
ESP

	x	y	z
x	7.878	1.037	0.000
y	1.037	13.658	0.000
z	0.000	0.000	9.775

<r²>	361.938
(<r²>)^1/2	19.025

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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