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	hartrees
Energy at 0K	-1497.765569
Energy at 298.15K	-1497.771629
HF Energy	-1497.765569
Nuclear repulsion energy	425.716239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3048	1.64
2	A'	3178	3009	2.08
3	A'	3144	2977	11.01
4	A'	1524	1444	5.50
5	A'	1379	1306	19.24
6	A'	1298	1229	1.37
7	A'	1244	1178	27.97
8	A'	1073	1016	2.04
9	A'	895	848	12.13
10	A'	844	799	1.06
11	A'	758	718	114.18
12	A'	407	385	0.17
13	A'	349	330	0.40
14	A'	172	163	7.66
15	A'	114	107	2.00
16	A"	3215	3045	0.20
17	A"	3145	2978	0.01
18	A"	1504	1424	9.23
19	A"	1408	1334	0.11
20	A"	1327	1257	1.44
21	A"	1178	1116	0.69
22	A"	1148	1087	0.09
23	A"	881	834	4.95
24	A"	786	744	11.27
25	A"	263	249	11.57
26	A"	252	239	0.05
27	A"	52	49	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.694	0.000
C2	-0.184	0.219	1.330
C3	-0.184	0.219	-1.330
Cl4	0.353	2.449	0.000
Cl5	-0.184	-1.508	-1.637
Cl6	-0.184	-1.508	1.637
H7	1.495	0.378	0.000
H8	0.349	0.683	-2.150
H9	0.349	0.683	2.150
H10	-1.231	0.560	-1.350
H11	-1.231	0.560	1.350

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5495	1.5495	1.7578	2.8172	2.8172	1.0888	2.1529	2.1529	2.1630	2.1630
C2	1.5495		2.6604	2.6514	3.4335	1.7545	2.1481	3.5514	1.0823	2.8978	1.1016
C3	1.5495	2.6604		2.6514	1.7545	3.4335	2.1481	1.0823	3.5514	1.1016	2.8978
Cl4	1.7578	2.6514	2.6514		4.3161	4.3161	2.3650	2.7825	2.7825	2.8110	2.8110
Cl5	2.8172	3.4335	1.7545	4.3161		3.2741	3.0096	2.3128	4.4079	2.3362	3.7814
Cl6	2.8172	1.7545	3.4335	4.3161	3.2741		3.0096	4.4079	2.3128	3.7814	2.3362
H7	1.0888	2.1481	2.1481	2.3650	3.0096	3.0096		2.4560	2.4560	3.0479	3.0479
H8	2.1529	3.5514	1.0823	2.7825	2.3128	4.4079	2.4560		4.3007	1.7751	3.8424
H9	2.1529	1.0823	3.5514	2.7825	4.4079	2.3128	2.4560	4.3007		3.8424	1.7751
H10	2.1630	2.8978	1.1016	2.8110	2.3362	3.7814	3.0479	1.7751	3.8424		2.7002
H11	2.1630	1.1016	2.8978	2.8110	3.7814	2.3362	3.0479	3.8424	1.7751	2.7002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	116.862	C1	C2	H9	108.471
C1	C2	H11	108.161	C1	C3	Cl5	116.862
C1	C3	H8	108.471	C1	C3	H10	108.161
C2	C1	C3	118.286	C2	C1	Cl4	106.412
C2	C1	H7	107.736	C3	C1	Cl4	106.412
C3	C1	H7	107.736	Cl4	C1	H7	110.136
Cl5	C3	H8	106.826	Cl5	C3	H10	107.554
Cl6	C2	H9	106.826	Cl6	C2	H11	107.554
H8	C3	H10	108.746	H9	C2	H11	108.746

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

using model chemistry: M06-2X/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	-0.256
2	C	-0.399
3	C	-0.399
4	Cl	-0.046
5	Cl	-0.036
6	Cl	-0.036
7	H	0.247
8	H	0.240
9	H	0.240
10	H	0.223
11	H	0.223

	x	y	z	Total
	-0.208	1.656	0.000	1.669
CHELPG
AIM
ESP

	x	y	z
x	6.509	0.935	0.000
y	0.935	12.455	0.000
z	0.000	0.000	7.972

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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