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	hartrees
Energy at 0K	-1490.676937
Energy at 298.15K	-1490.682807
Nuclear repulsion energy	417.730450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3101	0.00
2	A'	3204	3058	0.26
3	A'	3166	3023	2.89
4	A'	1542	1472	13.29
5	A'	1343	1282	13.05
6	A'	1315	1255	3.37
7	A'	1202	1147	13.33
8	A'	1041	994	1.83
9	A'	887	846	10.16
10	A'	760	725	1.04
11	A'	680	649	125.29
12	A'	408	389	0.18
13	A'	325	310	0.72
14	A'	166	158	9.84
15	A'	113	108	3.45
16	A"	3244	3097	0.10
17	A"	3167	3023	0.04
18	A"	1518	1449	20.04
19	A"	1420	1355	0.17
20	A"	1313	1254	0.76
21	A"	1184	1130	0.20
22	A"	1143	1092	0.65
23	A"	876	836	7.29
24	A"	697	665	14.32
25	A"	243	232	15.72
26	A"	239	229	0.79
27	A"	35	33	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.574	0.000
C2	-0.294	0.307	1.288
C3	-0.294	0.307	-1.288
Cl4	0.685	2.462	0.000
Cl5	-0.294	-1.527	-1.688
Cl6	-0.294	-1.527	1.688
H7	1.454	0.154	0.000
H8	0.204	0.777	-2.132
H9	0.204	0.777	2.132
H10	-1.337	0.612	-1.226
H11	-1.337	0.612	1.226

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5112	1.5112	1.9024	2.7963	2.7963	1.0884	2.1558	2.1558	2.1676	2.1676
C2	1.5112		2.5751	2.6949	3.4951	1.8772	2.1769	3.4874	1.0870	2.7382	1.0883
C3	1.5112	2.5751		2.6949	1.8772	3.4951	2.1769	1.0870	3.4874	1.0883	2.7382
Cl4	1.9024	2.6949	2.6949		4.4411	4.4411	2.4331	2.7602	2.7602	3.0021	3.0021
Cl5	2.7963	3.4951	1.8772	4.4411		3.3754	2.9552	2.3986	4.4884	2.4245	3.7621
Cl6	2.7963	1.8772	3.4951	4.4411	3.3754		2.9552	4.4884	2.3986	3.7621	2.4245
H7	1.0884	2.1769	2.1769	2.4331	2.9552	2.9552		2.5491	2.5491	3.0829	3.0829
H8	2.1558	3.4874	1.0870	2.7602	2.3986	4.4884	2.5491		4.2640	1.7947	3.6980
H9	2.1558	1.0870	3.4874	2.7602	4.4884	2.3986	2.5491	4.2640		3.6980	1.7947
H10	2.1676	2.7382	1.0883	3.0021	2.4245	3.7621	3.0829	1.7947	3.6980		2.4517
H11	2.1676	1.0883	2.7382	3.0021	3.7621	2.4245	3.0829	3.6980	1.7947	2.4517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.767	C1	C2	H9	111.085
C1	C2	H11	111.971	C1	C3	Cl5	110.767
C1	C3	H8	111.085	C1	C3	H10	111.971
C2	C1	C3	116.856	C2	C1	Cl4	103.673
C2	C1	H7	112.718	C3	C1	Cl4	103.673
C3	C1	H7	112.718	Cl4	C1	H7	105.630
Cl5	C3	H8	104.872	Cl5	C3	H10	106.638
Cl6	C2	H9	104.872	Cl6	C2	H11	106.638
H8	C3	H10	111.188	H9	C2	H11	111.188

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

using model chemistry: mPW1PW91/3-21G

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	-0.425
2	C	-0.574
3	C	-0.574
4	Cl	-0.000
5	Cl	0.010
6	Cl	0.010
7	H	0.331
8	H	0.314
9	H	0.314
10	H	0.297
11	H	0.297

	x	y	z	Total
	-0.242	2.019	0.000	2.034
CHELPG
AIM
ESP

<r²>	372.774
(<r²>)^1/2	19.307

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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