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	hartrees
Energy at 0K	-1490.484223
Energy at 298.15K	-1490.490051
Nuclear repulsion energy	416.368797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3107	0.04
2	A'	3187	3064	0.18
3	A'	3150	3028	3.09
4	A'	1534	1475	12.87
5	A'	1332	1281	13.36
6	A'	1305	1254	3.25
7	A'	1191	1145	12.96
8	A'	1033	993	1.89
9	A'	879	845	10.04
10	A'	748	719	1.48
11	A'	668	642	125.59
12	A'	405	389	0.18
13	A'	320	308	0.79
14	A'	164	157	10.02
15	A'	111	106	3.26
16	A"	3227	3102	0.06
17	A"	3151	3028	0.01
18	A"	1511	1452	19.24
19	A"	1411	1356	0.11
20	A"	1303	1253	0.83
21	A"	1176	1130	0.18
22	A"	1132	1089	0.75
23	A"	871	837	7.16
24	A"	685	659	14.86
25	A"	241	231	16.51
26	A"	237	228	0.38
27	A"	38	37	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.572	0.000
C2	-0.296	0.309	1.291
C3	-0.296	0.309	-1.291
Cl4	0.691	2.468	0.000
Cl5	-0.296	-1.530	-1.698
Cl6	-0.296	-1.530	1.698
H7	1.454	0.152	0.000
H8	0.203	0.780	-2.135
H9	0.203	0.780	2.135
H10	-1.341	0.613	-1.230
H11	-1.341	0.613	1.230

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5133	1.5133	1.9109	2.8035	2.8035	1.0897	2.1594	2.1594	2.1718	2.1718
C2	1.5133		2.5813	2.7019	3.5092	1.8840	2.1804	3.4940	1.0884	2.7452	1.0896
C3	1.5133	2.5813		2.7019	1.8840	3.5092	2.1804	1.0884	3.4940	1.0896	2.7452
Cl4	1.9109	2.7019	2.7019		4.4546	4.4546	2.4389	2.7653	2.7653	3.0132	3.0132
Cl5	2.8035	3.5092	1.8840	4.4546		3.3956	2.9625	2.4038	4.5033	2.4299	3.7758
Cl6	2.8035	1.8840	3.5092	4.4546	3.3956		2.9625	4.5033	2.4038	3.7758	2.4299
H7	1.0897	2.1804	2.1804	2.4389	2.9625	2.9625		2.5531	2.5531	3.0882	3.0882
H8	2.1594	3.4940	1.0884	2.7653	2.4038	4.5033	2.5531		4.2706	1.7977	3.7062
H9	2.1594	1.0884	3.4940	2.7653	4.5033	2.4038	2.5531	4.2706		3.7062	1.7977
H10	2.1718	2.7452	1.0896	3.0132	2.4299	3.7758	3.0882	1.7977	3.7062		2.4596
H11	2.1718	1.0896	2.7452	3.0132	3.7758	2.4299	3.0882	3.7062	1.7977	2.4596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.751	C1	C2	H9	111.139
C1	C2	H11	112.073	C1	C3	Cl5	110.751
C1	C3	H8	111.139	C1	C3	H10	112.073
C2	C1	C3	117.043	C2	C1	Cl4	103.586
C2	C1	H7	112.766	C3	C1	Cl4	103.586
C3	C1	H7	112.766	Cl4	C1	H7	105.444
Cl5	C3	H8	104.753	Cl5	C3	H10	106.525
Cl6	C2	H9	104.753	Cl6	C2	H11	106.525
H8	C3	H10	111.257	H9	C2	H11	111.257

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

using model chemistry: B3PW91/3-21G

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	-0.411
2	C	-0.564
3	C	-0.564
4	Cl	-0.006
5	Cl	0.005
6	Cl	0.005
7	H	0.327
8	H	0.311
9	H	0.311
10	H	0.293
11	H	0.293

	x	y	z	Total
	-0.247	2.016	0.000	2.031
CHELPG
AIM
ESP

<r²>	375.091
(<r²>)^1/2	19.367

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

using model chemistry: B3PW91/3-21G

States and conformations

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