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	hartrees
Energy at 0K	-1497.925572
Energy at 298.15K	-1497.931529
Nuclear repulsion energy	424.529341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3051	1.21
2	A'	3158	3006	1.69
3	A'	3129	2979	12.34
4	A'	1498	1425	6.93
5	A'	1361	1296	19.36
6	A'	1288	1226	1.59
7	A'	1229	1170	21.05
8	A'	1061	1010	1.85
9	A'	885	843	14.22
10	A'	825	785	2.09
11	A'	733	698	115.94
12	A'	395	376	0.17
13	A'	343	326	0.50
14	A'	166	158	7.15
15	A'	111	105	2.50
16	A"	3203	3048	0.08
17	A"	3130	2979	0.09
18	A"	1478	1407	11.07
19	A"	1396	1329	0.09
20	A"	1314	1251	1.53
21	A"	1174	1118	0.63
22	A"	1137	1082	0.16
23	A"	872	830	5.41
24	A"	766	730	14.83
25	A"	256	244	12.57
26	A"	251	239	0.43
27	A"	27	26	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.579	0.000
C2	-0.297	0.271	1.299
C3	-0.297	0.271	-1.299
Cl4	0.698	2.373	0.000
Cl5	-0.297	-1.469	-1.716
Cl6	-0.297	-1.469	1.716
H7	1.429	0.125	0.000
H8	0.195	0.784	-2.123
H9	0.195	0.784	2.123
H10	-1.335	0.600	-1.244
H11	-1.335	0.600	1.244

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5237	1.5237	1.8129	2.7709	2.7709	1.0908	2.1471	2.1471	2.1649	2.1649
C2	1.5237		2.5988	2.6641	3.4815	1.7891	2.1652	3.4959	1.0883	2.7664	1.0908
C3	1.5237	2.5988		2.6641	1.7891	3.4815	2.1652	1.0883	3.4959	1.0908	2.7664
Cl4	1.8129	2.6641	2.6641		4.3239	4.3239	2.3633	2.6993	2.6993	2.9701	2.9701
Cl5	2.7709	3.4815	1.7891	4.3239		3.4324	2.9097	2.3420	4.4791	2.3632	3.7578
Cl6	2.7709	1.7891	3.4815	4.3239	3.4324		2.9097	4.4791	2.3420	3.7578	2.3632
H7	1.0908	2.1652	2.1652	2.3633	2.9097	2.9097		2.5429	2.5429	3.0679	3.0679
H8	2.1471	3.4959	1.0883	2.6993	2.3420	4.4791	2.5429		4.2470	1.7744	3.7028
H9	2.1471	1.0883	3.4959	2.6993	4.4791	2.3420	2.5429	4.2470		3.7028	1.7744
H10	2.1649	2.7664	1.0908	2.9701	2.3632	3.7578	3.0679	1.7744	3.7028		2.4870
H11	2.1649	1.0908	2.7664	2.9701	3.7578	2.3632	3.0679	3.7028	1.7744	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.287	C1	C2	H9	109.439
C1	C2	H11	110.699	C1	C3	Cl5	113.287
C1	C3	H8	109.439	C1	C3	H10	110.699
C2	C1	C3	117.032	C2	C1	Cl4	105.636
C2	C1	H7	110.723	C3	C1	Cl4	105.636
C3	C1	H7	110.723	Cl4	C1	H7	106.278
Cl5	C3	H8	106.406	Cl5	C3	H10	107.813
Cl6	C2	H9	106.406	Cl6	C2	H11	107.813
H8	C3	H10	109.035	H9	C2	H11	109.035

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

using model chemistry: mPW1PW91/6-31+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
1	C	0.029
2	C	-0.614
3	C	-0.614
4	Cl	-0.068
5	Cl	0.049
6	Cl	0.049
7	H	0.249
8	H	0.235
9	H	0.235
10	H	0.226
11	H	0.226

	x	y	z	Total
	-0.225	1.657	0.000	1.673
CHELPG
AIM
ESP

<r²>	362.484
(<r²>)^1/2	19.039

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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