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	hartrees
Energy at 0K	-1488.171625
Energy at 298.15K	-1488.177458
HF Energy	-1487.757160
Nuclear repulsion energy	411.810458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3104	0.43
2	A'	3208	3062	0.03
3	A'	3171	3027	3.94
4	A'	1574	1502	8.80
5	A'	1366	1304	18.65
6	A'	1330	1270	1.82
7	A'	1223	1167	18.00
8	A'	1041	993	1.84
9	A'	870	830	6.96
10	A'	763	729	0.51
11	A'	663	632	88.81
12	A'	405	386	0.21
13	A'	315	301	0.52
14	A'	162	155	8.68
15	A'	109	104	3.37
16	A"	3248	3100	0.01
17	A"	3172	3028	0.01
18	A"	1554	1483	13.77
19	A"	1438	1373	0.08
20	A"	1336	1275	1.71
21	A"	1196	1142	0.01
22	A"	1122	1071	0.39
23	A"	882	842	5.63
24	A"	687	656	10.50
25	A"	243	232	13.60
26	A"	235	225	0.09
27	A"	37	35	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.581	0.000
C2	-0.303	0.310	1.299
C3	-0.303	0.310	-1.299
Cl4	0.713	2.490	0.000
Cl5	-0.303	-1.544	-1.734
Cl6	-0.303	-1.544	1.734
H7	1.446	0.152	0.000
H8	0.192	0.788	-2.141
H9	0.192	0.788	2.141
H10	-1.347	0.613	-1.234
H11	-1.347	0.613	1.234

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5231	1.5231	1.9275	2.8427	2.8427	1.0886	2.1656	2.1656	2.1762	2.1762
C2	1.5231		2.5976	2.7330	3.5543	1.9046	2.1840	3.5076	1.0872	2.7563	1.0888
C3	1.5231	2.5976		2.7330	1.9046	3.5543	2.1840	1.0872	3.5076	1.0888	2.7563
Cl4	1.9275	2.7330	2.7330		4.5066	4.5066	2.4499	2.7839	2.7839	3.0478	3.0478
Cl5	2.8427	3.5543	1.9046	4.5066		3.4670	2.9901	2.4185	4.5490	2.4475	3.8142
Cl6	2.8427	1.9046	3.5543	4.5066	3.4670		2.9901	4.5490	2.4185	3.8142	2.4475
H7	1.0886	2.1840	2.1840	2.4499	2.9901	2.9901		2.5611	2.5611	3.0878	3.0878
H8	2.1656	3.5076	1.0872	2.7839	2.4185	4.5490	2.5611		4.2815	1.7946	3.7133
H9	2.1656	1.0872	3.5076	2.7839	4.5490	2.4185	2.5611	4.2815		3.7133	1.7946
H10	2.1762	2.7563	1.0888	3.0478	2.4475	3.8142	3.0878	1.7946	3.7133		2.4683
H11	2.1762	1.0888	2.7563	3.0478	3.8142	2.4475	3.0878	3.7133	1.7946	2.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.575	C1	C2	H9	111.019
C1	C2	H11	111.777	C1	C3	Cl5	111.575
C1	C3	H8	111.019	C1	C3	H10	111.777
C2	C1	C3	117.016	C2	C1	Cl4	104.135
C2	C1	H7	112.425	C3	C1	Cl4	104.135
C3	C1	H7	112.425	Cl4	C1	H7	105.220
Cl5	C3	H8	104.541	Cl5	C3	H10	106.493
Cl6	C2	H9	104.541	Cl6	C2	H11	106.493
H8	C3	H10	111.121	H9	C2	H11	111.121

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.353	0.082
2	C	-0.476	-0.350
3	C	-0.476	-0.350
4	Cl	-0.024	-0.191
5	Cl	-0.016	-0.134
6	Cl	-0.016	-0.134
7	H	0.292	0.198
8	H	0.276	0.211
9	H	0.276	0.211
10	H	0.258	0.228
11	H	0.258	0.228

	x	y	z	Total
	-0.263	1.967	0.000	1.984
CHELPG
AIM
ESP	-0.262	1.973	0.000	1.991

	x	y	z
x	5.148	1.149	0.000
y	1.149	13.328	0.000
z	0.000	0.000	6.546

<r²>	384.924
(<r²>)^1/2	19.619

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

using model chemistry: MP2/3-21G

States and conformations

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