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	hartrees
Energy at 0K	-1497.914900
Energy at 298.15K	-1497.920869
Nuclear repulsion energy	424.673134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3046	2.74
2	A'	3169	3005	2.53
3	A'	3139	2977	12.82
4	A'	1521	1443	5.88
5	A'	1377	1306	19.92
6	A'	1303	1235	1.63
7	A'	1242	1178	23.45
8	A'	1070	1015	2.32
9	A'	889	843	14.71
10	A'	829	786	2.01
11	A'	737	699	116.31
12	A'	396	375	0.13
13	A'	344	326	0.52
14	A'	167	158	7.39
15	A'	113	107	2.52
16	A"	3209	3043	0.42
17	A"	3140	2977	0.15
18	A"	1502	1424	10.19
19	A"	1412	1339	0.08
20	A"	1329	1260	1.93
21	A"	1187	1126	0.53
22	A"	1142	1083	0.19
23	A"	879	834	5.58
24	A"	771	731	14.43
25	A"	257	244	13.16
26	A"	252	239	0.19
27	A"	33	32	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.439	0.580	0.000
C2	-0.294	0.269	1.300
C3	-0.294	0.269	-1.300
Cl4	0.690	2.375	0.000
Cl5	-0.294	-1.470	-1.714
Cl6	-0.294	-1.470	1.714
H7	1.433	0.131	0.000
H8	0.197	0.783	-2.124
H9	0.197	0.783	2.124
H10	-1.332	0.601	-1.245
H11	-1.332	0.601	1.245

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5240	1.5240	1.8126	2.7707	2.7707	1.0908	2.1475	2.1475	2.1644	2.1644
C2	1.5240		2.5993	2.6633	3.4791	1.7879	2.1656	3.4970	1.0889	2.7677	1.0912
C3	1.5240	2.5993		2.6633	1.7879	3.4791	2.1656	1.0889	3.4970	1.0912	2.7677
Cl4	1.8126	2.6633	2.6633		4.3234	4.3234	2.3640	2.7001	2.7001	2.9639	2.9639
Cl5	2.7707	3.4791	1.7879	4.3234		3.4270	2.9122	2.3424	4.4774	2.3640	3.7575
Cl6	2.7707	1.7879	3.4791	4.3234	3.4270		2.9122	4.4774	2.3424	3.7575	2.3640
H7	1.0908	2.1656	2.1656	2.3640	2.9122	2.9122		2.5424	2.5424	3.0682	3.0682
H8	2.1475	3.4970	1.0889	2.7001	2.3424	4.4774	2.5424		4.2486	1.7738	3.7042
H9	2.1475	1.0889	3.4970	2.7001	4.4774	2.3424	2.5424	4.2486		3.7042	1.7738
H10	2.1644	2.7677	1.0912	2.9639	2.3640	3.7575	3.0682	1.7738	3.7042		2.4891
H11	2.1644	1.0912	2.7677	2.9639	3.7575	2.3640	3.0682	3.7042	1.7738	2.4891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.321	C1	C2	H9	109.422
C1	C2	H11	110.621	C1	C3	Cl5	113.321
C1	C3	H8	109.422	C1	C3	H10	110.621
C2	C1	C3	117.024	C2	C1	Cl4	105.589
C2	C1	H7	110.740	C3	C1	Cl4	105.589
C3	C1	H7	110.740	Cl4	C1	H7	106.348
Cl5	C3	H8	106.481	Cl5	C3	H10	107.931
Cl6	C2	H9	106.481	Cl6	C2	H11	107.931
H8	C3	H10	108.904	H9	C2	H11	108.904

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

using model chemistry: mPW1PW91/6-31G*

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	-0.268
2	C	-0.429
3	C	-0.429
4	Cl	-0.043
5	Cl	-0.032
6	Cl	-0.032
7	H	0.260
8	H	0.251
9	H	0.251
10	H	0.235
11	H	0.235

	x	y	z	Total
	-0.209	1.666	0.000	1.679
CHELPG
AIM
ESP

<r²>	361.769
(<r²>)^1/2	19.020

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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