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	hartrees
Energy at 0K	-1497.979649
Energy at 298.15K	-1497.985570
Nuclear repulsion energy	425.354019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3049	2.91
2	A'	3167	3007	2.73
3	A'	3139	2980	12.97
4	A'	1518	1441	5.70
5	A'	1371	1302	20.67
6	A'	1297	1232	2.09
7	A'	1234	1172	24.07
8	A'	1068	1014	2.09
9	A'	889	844	15.11
10	A'	826	784	2.28
11	A'	737	699	115.37
12	A'	391	372	0.18
13	A'	341	324	0.51
14	A'	159	151	8.79
15	A'	83	79	1.00
16	A"	3209	3046	0.45
17	A"	3140	2981	0.13
18	A"	1498	1422	9.59
19	A"	1422	1350	0.05
20	A"	1324	1257	2.12
21	A"	1188	1128	0.58
22	A"	1153	1094	0.22
23	A"	878	834	5.38
24	A"	772	733	14.92
25	A"	281	267	11.06
26	A"	250	238	1.08
27	A"	31	30	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.575	0.000
C2	-0.296	0.270	1.297
C3	-0.296	0.270	-1.297
Cl4	0.696	2.365	0.000
Cl5	-0.296	-1.465	-1.716
Cl6	-0.296	-1.465	1.716
H7	1.428	0.119	0.000
H8	0.194	0.788	-2.119
H9	0.194	0.788	2.119
H10	-1.332	0.603	-1.238
H11	-1.332	0.603	1.238

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5212	1.5212	1.8092	2.7645	2.7645	1.0897	2.1435	2.1435	2.1603	2.1603
C2	1.5212		2.5943	2.6566	3.4770	1.7843	2.1627	3.4896	1.0878	2.7588	1.0902
C3	1.5212	2.5943		2.6566	1.7843	3.4770	2.1627	1.0878	3.4896	1.0902	2.7588
Cl4	1.8092	2.6566	2.6566		4.3125	4.3125	2.3624	2.6888	2.6888	2.9583	2.9583
Cl5	2.7645	3.4770	1.7843	4.3125		3.4329	2.9028	2.3400	4.4747	2.3617	3.7518
Cl6	2.7645	1.7843	3.4770	4.3125	3.4329		2.9028	4.4747	2.3400	3.7518	2.3617
H7	1.0897	2.1627	2.1627	2.3624	2.9028	2.9028		2.5417	2.5417	3.0635	3.0635
H8	2.1435	3.4896	1.0878	2.6888	2.3400	4.4747	2.5417		4.2376	1.7717	3.6918
H9	2.1435	1.0878	3.4896	2.6888	4.4747	2.3400	2.5417	4.2376		3.6918	1.7717
H10	2.1603	2.7588	1.0902	2.9583	2.3617	3.7518	3.0635	1.7717	3.6918		2.4756
H11	2.1603	1.0902	2.7588	2.9583	3.7518	2.3617	3.0635	3.6918	1.7717	2.4756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.272	C1	C2	H9	109.359
C1	C2	H11	110.547	C1	C3	Cl5	113.272
C1	C3	H8	109.359	C1	C3	H10	110.547
C2	C1	C3	117.014	C2	C1	Cl4	105.489
C2	C1	H7	110.770	C3	C1	Cl4	105.489
C3	C1	H7	110.770	Cl4	C1	H7	106.504
Cl5	C3	H8	106.593	Cl5	C3	H10	108.049
Cl6	C2	H9	106.593	Cl6	C2	H11	108.049
H8	C3	H10	108.867	H9	C2	H11	108.867

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

using model chemistry: B1B95/6-31G*

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	-0.261
2	C	-0.410
3	C	-0.410
4	Cl	-0.044
5	Cl	-0.033
6	Cl	-0.033
7	H	0.253
8	H	0.243
9	H	0.243
10	H	0.227
11	H	0.227

	x	y	z	Total
	-0.212	1.641	0.000	1.655
CHELPG
AIM
ESP

	x	y	z
x	6.459	0.970	0.000
y	0.970	12.281	0.000
z	0.000	0.000	8.043

<r²>	360.655
(<r²>)^1/2	18.991

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

using model chemistry: B1B95/6-31G*

States and conformations

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