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	hartrees
Energy at 0K	-1497.888990
Energy at 298.15K
HF Energy	-1497.888990
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3071	7.38
2	A'	3092	3031	3.69
3	A'	3059	2999	16.70
4	A'	1490	1461	4.29
5	A'	1335	1309	23.92
6	A'	1268	1243	1.60
7	A'	1202	1178	23.22
8	A'	1034	1014	2.29
9	A'	855	838	11.21
10	A'	764	749	6.46
11	A'	664	651	131.21
12	A'	391	383	0.14
13	A'	323	316	0.89
14	A'	165	161	6.65
15	A'	115	113	3.18
16	A"	3128	3067	1.63
17	A"	3059	2999	1.09
18	A"	1470	1441	6.94
19	A"	1373	1346	0.01
20	A"	1293	1267	3.54
21	A"	1153	1130	0.80
22	A"	1095	1073	0.36
23	A"	859	842	4.12
24	A"	702	688	18.19
25	A"	249	244	14.75
26	A"	241	236	0.00
27	A"	13i	13i	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.578	0.000
C2	-0.297	0.276	1.307
C3	-0.297	0.276	-1.307
Cl4	0.698	2.405	0.000
Cl5	-0.297	-1.487	-1.725
Cl6	-0.297	-1.487	1.725
H7	1.442	0.133	0.000
H8	0.197	0.788	-2.138
H9	0.197	0.788	2.138
H10	-1.341	0.604	-1.247
H11	-1.341	0.604	1.247

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5313	1.5313	1.8446	2.7909	2.7909	1.0952	2.1617	2.1617	2.1758	2.1758
C2	1.5313		2.6135	2.6893	3.5073	1.8121	2.1802	3.5170	1.0937	2.7784	1.0961
C3	1.5313	2.6135		2.6893	1.8121	3.5073	2.1802	1.0937	3.5170	1.0961	2.7784
Cl4	1.8446	2.6893	2.6893		4.3723	4.3723	2.3906	2.7270	2.7270	2.9929	2.9929
Cl5	2.7909	3.5073	1.8121	4.3723		3.4504	2.9371	2.3642	4.5100	2.3862	3.7814
Cl6	2.7909	1.8121	3.5073	4.3723	3.4504		2.9371	4.5100	2.3642	3.7814	2.3862
H7	1.0952	2.1802	2.1802	2.3906	2.9371	2.9371		2.5591	2.5591	3.0861	3.0861
H8	2.1617	3.5170	1.0937	2.7270	2.3642	4.5100	2.5591		4.2750	1.7865	3.7220
H9	2.1617	1.0937	3.5170	2.7270	4.5100	2.3642	2.5591	4.2750		3.7220	1.7865
H10	2.1758	2.7784	1.0961	2.9929	2.3862	3.7814	3.0861	1.7865	3.7220		2.4941
H11	2.1758	1.0961	2.7784	2.9929	3.7814	2.3862	3.0861	3.7220	1.7865	2.4941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.460	C1	C2	H9	109.097
C1	C2	H11	110.361	C1	C3	Cl5	114.460
C1	C3	H8	109.097	C1	C3	H10	110.361
C2	C1	C3	117.969	C2	C1	Cl4	105.149
C2	C1	H7	110.803	C3	C1	Cl4	105.149
C3	C1	H7	110.803	Cl4	C1	H7	105.954
Cl5	C3	H8	105.855	Cl5	C3	H10	108.166
Cl6	C2	H9	105.855	Cl6	C2	H11	108.166
H8	C3	H10	108.685	H9	C2	H11	108.685

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

using model chemistry: B97D3/6-31G*

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	-0.209
2	C	-0.370
3	C	-0.370
4	Cl	-0.063
5	Cl	-0.047
6	Cl	-0.047
7	H	0.232
8	H	0.226
9	H	0.226
10	H	0.211
11	H	0.211

	x	y	z	Total
	-0.210	1.638	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	6.594	1.125	0.000
y	1.125	12.980	0.000
z	0.000	0.000	8.370

<r²>	367.945
(<r²>)^1/2	19.182

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

using model chemistry: B97D3/6-31G*

States and conformations

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