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	hartrees
Energy at 0K	-1495.115619
Energy at 298.15K
HF Energy	-1495.115619
Nuclear repulsion energy	424.359525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3009	1.86
2	A'	3289	2975	3.51
3	A'	3254	2943	16.73
4	A'	1622	1467	4.55
5	A'	1468	1328	17.11
6	A'	1383	1251	1.85
7	A'	1323	1196	30.30
8	A'	1132	1024	1.31
9	A'	931	842	14.32
10	A'	870	787	2.27
11	A'	756	684	157.76
12	A'	418	378	0.42
13	A'	359	325	0.61
14	A'	177	160	7.21
15	A'	113	102	3.05
16	A"	3321	3004	0.38
17	A"	3251	2941	0.17
18	A"	1603	1450	7.86
19	A"	1516	1371	0.54
20	A"	1413	1278	6.56
21	A"	1258	1138	0.76
22	A"	1191	1077	0.00
23	A"	936	847	3.70
24	A"	797	721	17.39
25	A"	279	253	13.60
26	A"	266	241	0.05
27	A"	9i	8i	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.567	0.000
C2	-0.307	0.275	1.300
C3	-0.307	0.275	-1.300
Cl4	0.733	2.355	0.000
Cl5	-0.307	-1.459	-1.738
Cl6	-0.307	-1.459	1.738
H7	1.403	0.106	0.000
H8	0.178	0.785	-2.111
H9	0.178	0.785	2.111
H10	-1.335	0.594	-1.242
H11	-1.335	0.594	1.242

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5232	1.5232	1.8131	2.7693	2.7693	1.0757	2.1378	2.1378	2.1590	2.1590
C2	1.5232		2.5998	2.6638	3.4980	1.7885	2.1551	3.4832	1.0740	2.7599	1.0772
C3	1.5232	2.5998		2.6638	1.7885	3.4980	2.1551	1.0740	3.4832	1.0772	2.7599
Cl4	1.8131	2.6638	2.6638		4.3179	4.3179	2.3462	2.6891	2.6891	2.9866	2.9866
Cl5	2.7693	3.4980	1.7885	4.3179		3.4760	2.8974	2.3256	4.4819	2.3483	3.7613
Cl6	2.7693	1.7885	3.4980	4.3179	3.4760		2.8974	4.4819	2.3256	3.7613	2.3483
H7	1.0757	2.1551	2.1551	2.3462	2.8974	2.8974		2.5340	2.5340	3.0458	3.0458
H8	2.1378	3.4832	1.0740	2.6891	2.3256	4.4819	2.5340		4.2230	1.7551	3.6835
H9	2.1378	1.0740	3.4832	2.6891	4.4819	2.3256	2.5340	4.2230		3.6835	1.7551
H10	2.1590	2.7599	1.0772	2.9866	2.3483	3.7613	3.0458	1.7551	3.6835		2.4835
H11	2.1590	1.0772	2.7599	2.9866	3.7613	2.3483	3.0458	3.6835	1.7551	2.4835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.238	C1	C2	H9	109.580
C1	C2	H11	111.089	C1	C3	Cl5	113.238
C1	C3	H8	109.580	C1	C3	H10	111.089
C2	C1	C3	117.167	C2	C1	Cl4	105.634
C2	C1	H7	110.865	C3	C1	Cl4	105.634
C3	C1	H7	110.865	Cl4	C1	H7	105.768
Cl5	C3	H8	105.952	Cl5	C3	H10	107.448
Cl6	C2	H9	105.952	Cl6	C2	H11	107.448
H8	C3	H10	109.348	H9	C2	H11	109.348

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

using model chemistry: HF/daug-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	0.461
2	C	-0.444
3	C	-0.444
4	Cl	-0.757
5	Cl	-0.568
6	Cl	-0.568
7	H	0.607
8	H	0.354
9	H	0.354
10	H	0.502
11	H	0.502

	x	y	z	Total
	-0.288	1.663	0.000	1.688
CHELPG
AIM
ESP

	x	y	z
x	9.176	0.965	0.000
y	0.965	14.087	0.000
z	0.000	0.000	10.870

<r²>	363.717
(<r²>)^1/2	19.071

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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