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	hartrees
Energy at 0K	-1497.848299
Energy at 298.15K
HF Energy	-1497.848299
Nuclear repulsion energy	423.457642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3050	1.76
2	A'	3162	3012	1.19
3	A'	3125	2977	13.79
4	A'	1504	1433	7.41
5	A'	1370	1305	17.21
6	A'	1291	1230	0.55
7	A'	1246	1187	25.75
8	A'	1060	1010	1.79
9	A'	884	842	13.74
10	A'	837	798	1.53
11	A'	740	705	110.96
12	A'	405	386	0.25
13	A'	345	328	0.44
14	A'	168	160	7.18
15	A'	110	104	2.71
16	A"	3198	3046	0.15
17	A"	3126	2977	0.18
18	A"	1483	1413	10.90
19	A"	1395	1329	0.15
20	A"	1319	1257	1.77
21	A"	1173	1117	0.78
22	A"	1129	1075	0.13
23	A"	876	834	5.52
24	A"	775	739	13.79
25	A"	261	249	11.88
26	A"	252	240	0.67
27	A"	9i	8i	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.557	0.000
C2	-0.308	0.272	1.310
C3	-0.308	0.272	-1.310
Cl4	0.736	2.349	0.000
Cl5	-0.308	-1.454	-1.799
Cl6	-0.308	-1.454	1.799
H7	1.416	0.087	0.000
H8	0.183	0.808	-2.121
H9	0.183	0.808	2.121
H10	-1.346	0.604	-1.245
H11	-1.346	0.604	1.245

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5309	1.5309	1.8179	2.7975	2.7975	1.0912	2.1502	2.1502	2.1702	2.1702
C2	1.5309		2.6205	2.6683	3.5562	1.7942	2.1732	3.5074	1.0889	2.7783	1.0916
C3	1.5309	2.6205		2.6683	1.7942	3.5562	2.1732	1.0889	3.5074	1.0916	2.7783
Cl4	1.8179	2.6683	2.6683		4.3347	4.3347	2.3613	2.6792	2.6792	2.9881	2.9881
Cl5	2.7975	3.5562	1.7942	4.3347		3.5975	2.9298	2.3376	4.5525	2.3710	3.8187
Cl6	2.7975	1.7942	3.5562	4.3347	3.5975		2.9298	4.5525	2.3376	3.8187	2.3710
H7	1.0912	2.1732	2.1732	2.3613	2.9298	2.9298		2.5571	2.5571	3.0733	3.0733
H8	2.1502	3.5074	1.0889	2.6792	2.3376	4.5525	2.5571		4.2420	1.7734	3.7028
H9	2.1502	1.0889	3.5074	2.6792	4.5525	2.3376	2.5571	4.2420		3.7028	1.7734
H10	2.1702	2.7783	1.0916	2.9881	2.3710	3.8187	3.0733	1.7734	3.7028		2.4908
H11	2.1702	1.0916	2.7783	2.9881	3.8187	2.3710	3.0733	3.7028	1.7734	2.4908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.327	C1	C2	H9	109.156
C1	C2	H11	110.569	C1	C3	Cl5	114.327
C1	C3	H8	109.156	C1	C3	H10	110.569
C2	C1	C3	117.713	C2	C1	Cl4	105.332
C2	C1	H7	110.834	C3	C1	Cl4	105.332
C3	C1	H7	110.834	Cl4	C1	H7	105.806
Cl5	C3	H8	105.731	Cl5	C3	H10	108.005
Cl6	C2	H9	105.731	Cl6	C2	H11	108.005
H8	C3	H10	108.836	H9	C2	H11	108.836

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.058
2	C	-0.514
3	C	-0.514
4	Cl	-0.077
5	Cl	0.023
6	Cl	0.023
7	H	0.238
8	H	0.224
9	H	0.224
10	H	0.216
11	H	0.216

	x	y	z	Total
	-0.254	1.678	0.000	1.697
CHELPG
AIM
ESP

	x	y	z
x	8.149	0.948	0.000
y	0.948	13.415	0.000
z	0.000	0.000	9.560

<r²>	364.233
(<r²>)^1/2	19.085

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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