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	hartrees
Energy at 0K	-1498.081313
Energy at 298.15K	-1498.087155
HF Energy	-1498.081313
Nuclear repulsion energy	421.738456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3058	0.92
2	A'	3120	3019	2.13
3	A'	3092	2992	10.80
4	A'	1495	1447	5.31
5	A'	1329	1286	13.22
6	A'	1273	1232	1.98
7	A'	1202	1163	16.97
8	A'	1038	1004	1.11
9	A'	866	838	11.18
10	A'	784	758	4.07
11	A'	683	661	118.09
12	A'	391	378	0.23
13	A'	328	318	0.62
14	A'	162	157	6.37
15	A'	104	100	2.38
16	A"	3157	3054	0.06
17	A"	3092	2992	0.07
18	A"	1476	1428	7.88
19	A"	1386	1341	0.03
20	A"	1291	1249	3.29
21	A"	1156	1119	0.46
22	A"	1108	1072	0.23
23	A"	866	838	3.75
24	A"	719	696	15.82
25	A"	253	245	12.65
26	A"	244	236	0.13
27	A"	20	19	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.433	0.578	0.000
C2	-0.306	0.275	1.301
C3	-0.306	0.275	-1.301
Cl4	0.727	2.380	0.000
Cl5	-0.306	-1.474	-1.730
Cl6	-0.306	-1.474	1.730
H7	1.415	0.114	0.000
H8	0.180	0.790	-2.122
H9	0.180	0.790	2.122
H10	-1.341	0.598	-1.239
H11	-1.341	0.598	1.239

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5264	1.5264	1.8256	2.7843	2.7843	1.0858	2.1473	2.1473	2.1647	2.1647
C2	1.5264		2.6015	2.6814	3.4995	1.8012	2.1630	3.4950	1.0840	2.7621	1.0867
C3	1.5264	2.6015		2.6814	1.8012	3.4995	2.1630	1.0840	3.4950	1.0867	2.7621
Cl4	1.8256	2.6814	2.6814		4.3493	4.3493	2.3678	2.7076	2.7076	2.9985	2.9985
Cl5	2.7843	3.4995	1.8012	4.3493		3.4604	2.9117	2.3483	4.4944	2.3681	3.7663
Cl6	2.7843	1.8012	3.4995	4.3493	3.4604		2.9117	4.4944	2.3483	3.7663	2.3681
H7	1.0858	2.1630	2.1630	2.3678	2.9117	2.9117		2.5462	2.5462	3.0607	3.0607
H8	2.1473	3.4950	1.0840	2.7076	2.3483	4.4944	2.5462		4.2437	1.7694	3.6945
H9	2.1473	1.0840	3.4950	2.7076	4.4944	2.3483	2.5462	4.2437		3.6945	1.7694
H10	2.1647	2.7621	1.0867	2.9985	2.3681	3.7663	3.0607	1.7694	3.6945		2.4786
H11	2.1647	1.0867	2.7621	2.9985	3.7663	2.3681	3.0607	3.6945	1.7694	2.4786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.335	C1	C2	H9	109.526
C1	C2	H11	110.744	C1	C3	Cl5	113.335
C1	C3	H8	109.526	C1	C3	H10	110.744
C2	C1	C3	116.896	C2	C1	Cl4	105.903
C2	C1	H7	110.659	C3	C1	Cl4	105.903
C3	C1	H7	110.659	Cl4	C1	H7	106.029
Cl5	C3	H8	106.289	Cl5	C3	H10	107.581
Cl6	C2	H9	106.289	Cl6	C2	H11	107.581
H8	C3	H10	109.202	H9	C2	H11	109.202

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.372
2	C	-0.212
3	C	-0.212
4	Cl	-0.388
5	Cl	-0.267
6	Cl	-0.267
7	H	0.202
8	H	0.208
9	H	0.208
10	H	0.177
11	H	0.177

	x	y	z	Total
	-0.245	1.554	0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	9.867	1.135	0.000
y	1.135	15.245	0.000
z	0.000	0.000	11.877

<r²>	367.355
(<r²>)^1/2	19.167

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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