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	hartrees
Energy at 0K	-64.663513
Energy at 298.15K	-64.669168
Nuclear repulsion energy	124.213317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3121	13.10
2	A'	3172	3072	2.01
3	A'	3129	3030	20.15
4	A'	1498	1450	10.59
5	A'	1333	1291	19.22
6	A'	1261	1221	1.86
7	A'	1193	1155	17.70
8	A'	1037	1004	3.73
9	A'	869	842	10.92
10	A'	739	716	4.63
11	A'	633	613	132.22
12	A'	385	373	0.59
13	A'	305	295	1.46
14	A'	153	149	10.12
15	A'	99	96	3.66
16	A"	3218	3116	3.23
17	A"	3128	3030	2.27
18	A"	1478	1432	9.20
19	A"	1386	1343	0.12
20	A"	1301	1259	2.35
21	A"	1147	1111	0.00
22	A"	1123	1088	0.51
23	A"	871	844	6.66
24	A"	671	650	17.46
25	A"	240	232	17.84
26	A"	228	221	1.48
27	A"	26	25	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.468	0.000
C2	-0.299	0.216	1.322
C3	-0.299	0.216	-1.322
Cl4	0.800	2.376	0.000
Cl5	-0.299	-1.622	-1.787
Cl6	-0.299	-1.622	1.787
H7	1.456	0.014	0.000
H8	0.202	0.714	-2.158
H9	0.202	0.714	2.158
H10	-1.353	0.519	-1.261
H11	-1.353	0.519	1.261

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5440	1.5440	1.9388	2.8526	2.8526	1.0966	2.1873	2.1873	2.2072	2.2072
C2	1.5440		2.6436	2.7613	3.6118	1.8962	2.2067	3.5512	1.0953	2.8060	1.0978
C3	1.5440	2.6436		2.7613	1.8962	3.6118	2.2067	1.0953	3.5512	1.0978	2.8060
Cl4	1.9388	2.7613	2.7613		4.5160	4.5160	2.4512	2.7891	2.7891	3.1112	3.1112
Cl5	2.8526	3.6118	1.8962	4.5160		3.5745	2.9925	2.4185	4.6129	2.4434	3.8713
Cl6	2.8526	1.8962	3.6118	4.5160	3.5745		2.9925	4.6129	2.4185	3.8713	2.4434
H7	1.0966	2.2067	2.2067	2.4512	2.9925	2.9925		2.5923	2.5923	3.1202	3.1202
H8	2.1873	3.5512	1.0953	2.7891	2.4185	4.6129	2.5923		4.3166	1.8059	3.7617
H9	2.1873	1.0953	3.5512	2.7891	4.6129	2.4185	2.5923	4.3166		3.7617	1.8059
H10	2.2072	2.8060	1.0978	3.1112	2.4434	3.8713	3.1202	1.8059	3.7617		2.5226
H11	2.2072	1.0978	2.8060	3.1112	3.8713	2.4434	3.1202	3.7617	1.8059	2.5226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.621	C1	C2	H9	110.788
C1	C2	H11	112.231	C1	C3	Cl5	111.621
C1	C3	H8	110.788	C1	C3	H10	112.231
C2	C1	C3	117.758	C2	C1	Cl4	104.327
C2	C1	H7	112.263	C3	C1	Cl4	104.327
C3	C1	H7	112.263	Cl4	C1	H7	104.254
Cl5	C3	H8	104.692	Cl5	C3	H10	106.311
Cl6	C2	H9	104.692	Cl6	C2	H11	106.311
H8	C3	H10	110.862	H9	C2	H11	110.862

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

using model chemistry: B3LYP/CEP-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	-0.199
2	C	-0.405
3	C	-0.405
4	Cl	-0.086
5	Cl	-0.052
6	Cl	-0.052
7	H	0.276
8	H	0.240
9	H	0.240
10	H	0.221
11	H	0.221

	x	y	z	Total
	-0.378	1.989	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	5.176	1.466	0.000
y	1.466	14.579	0.000
z	0.000	0.000	7.075

<r²>	200.044
(<r²>)^1/2	14.144

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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