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	hartrees
Energy at 0K	-1497.933845
Energy at 298.15K	-1497.939708
Nuclear repulsion energy	420.506573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3068	1.75
2	A'	3138	3026	1.66
3	A'	3108	2997	12.62
4	A'	1497	1444	5.86
5	A'	1350	1301	22.75
6	A'	1277	1231	1.45
7	A'	1217	1173	22.78
8	A'	1046	1009	2.02
9	A'	867	836	11.85
10	A'	793	765	3.91
11	A'	691	666	125.89
12	A'	394	380	0.21
13	A'	330	319	0.71
14	A'	164	158	7.06
15	A'	107	104	2.67
16	A"	3178	3064	0.15
17	A"	3108	2997	0.09
18	A"	1478	1425	9.34
19	A"	1387	1338	0.02
20	A"	1307	1260	3.11
21	A"	1164	1122	0.83
22	A"	1110	1071	0.19
23	A"	868	837	4.33
24	A"	729	703	17.17
25	A"	253	244	13.50
26	A"	245	236	0.09
27	A"	28	27	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.576	0.000
C2	-0.302	0.277	1.307
C3	-0.302	0.277	-1.307
Cl4	0.716	2.394	0.000
Cl5	-0.302	-1.482	-1.739
Cl6	-0.302	-1.482	1.739
H7	1.428	0.124	0.000
H8	0.190	0.789	-2.132
H9	0.190	0.789	2.132
H10	-1.343	0.600	-1.251
H11	-1.343	0.600	1.251

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5297	1.5297	1.8395	2.7934	2.7934	1.0909	2.1561	2.1561	2.1740	2.1740
C2	1.5297		2.6132	2.6881	3.5170	1.8112	2.1731	3.5107	1.0886	2.7799	1.0914
C3	1.5297	2.6132		2.6881	1.8112	3.5170	2.1731	1.0886	3.5107	1.0914	2.7799
Cl4	1.8395	2.6881	2.6881		4.3685	4.3685	2.3792	2.7195	2.7195	3.0037	3.0037
Cl5	2.7934	3.5170	1.8112	4.3685		3.4780	2.9317	2.3567	4.5145	2.3782	3.7890
Cl6	2.7934	1.8112	3.5170	4.3685	3.4780		2.9317	4.5145	2.3567	3.7890	2.3782
H7	1.0909	2.1731	2.1731	2.3792	2.9317	2.9317		2.5530	2.5530	3.0770	3.0770
H8	2.1561	3.5107	1.0886	2.7195	2.3567	4.5145	2.5530		4.2630	1.7782	3.7184
H9	2.1561	1.0886	3.5107	2.7195	4.5145	2.3567	2.5530	4.2630		3.7184	1.7782
H10	2.1740	2.7799	1.0914	3.0037	2.3782	3.7890	3.0770	1.7782	3.7184		2.5015
H11	2.1740	1.0914	2.7799	3.0037	3.7890	2.3782	3.0770	3.7184	1.7782	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.198	C1	C2	H9	109.718
C1	C2	H11	110.976	C1	C3	Cl5	113.198
C1	C3	H8	109.718	C1	C3	H10	110.976
C2	C1	C3	117.335	C2	C1	Cl4	105.479
C2	C1	H7	110.938	C3	C1	Cl4	105.479
C3	C1	H7	110.938	Cl4	C1	H7	105.711
Cl5	C3	H8	106.022	Cl5	C3	H10	107.433
Cl6	C2	H9	106.022	Cl6	C2	H11	107.433
H8	C3	H10	109.312	H9	C2	H11	109.312

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

using model chemistry: B3LYP/6-31+G**

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	0.068	0.148
2	C	-0.519	-0.371
3	C	-0.519	-0.371
4	Cl	-0.104	-0.176
5	Cl	0.013	-0.104
6	Cl	0.013	-0.104
7	H	0.219	0.162
8	H	0.212	0.193
9	H	0.212	0.193
10	H	0.202	0.216
11	H	0.202	0.216

	x	y	z	Total
	-0.245	1.662	0.000	1.680
CHELPG
AIM
ESP	-0.239	1.676	0.000	1.693

	x	y	z
x	8.341	1.071	0.000
y	1.071	14.069	0.000
z	0.000	0.000	9.976

<r²>	369.546
(<r²>)^1/2	19.224

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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