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	hartrees
Energy at 0K	-1498.003490
Energy at 298.15K	-1498.009430
Nuclear repulsion energy	424.443858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3068	0.65
2	A	3197	3064	0.30
3	A	3155	3024	1.69
4	A	3121	2991	5.14
5	A	3120	2990	7.10
6	A	1469	1408	6.21
7	A	1451	1390	9.55
8	A	1377	1320	0.37
9	A	1319	1264	10.15
10	A	1272	1219	2.65
11	A	1260	1208	1.59
12	A	1198	1148	16.94
13	A	1148	1100	0.61
14	A	1138	1090	0.76
15	A	1043	1000	0.92
16	A	885	848	11.49
17	A	865	829	5.52
18	A	807	774	3.57
19	A	759	728	14.25
20	A	727	697	110.98
21	A	391	374	0.60
22	A	341	327	0.53
23	A	255	245	11.82
24	A	250	239	0.29
25	A	163	156	6.27
26	A	101	97	2.38
27	A	34	33	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.662	-0.014	-0.272
C2	-0.264	1.367	0.221
C3	-0.100	-1.204	0.496
Cl4	-2.470	-0.073	-0.087
Cl5	1.502	-1.722	-0.125
Cl6	1.477	1.717	-0.037
H7	-0.466	-0.123	-1.343
H8	-0.761	-2.065	0.380
H9	-0.822	2.131	-0.325
H10	0.017	-0.972	1.559
H11	-0.462	1.465	1.292

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5195	1.5237	1.8186	2.7604	2.7616	1.0938	2.1543	2.1518	2.1754	2.1625
C2	1.5195		2.5909	2.6522	3.5747	1.7938	2.1690	3.4714	1.0922	2.7093	1.0943
C3	1.5237	2.5909		2.6898	1.7948	3.3625	2.1651	1.0914	3.5097	1.0943	2.8086
Cl4	1.8186	2.6522	2.6898		4.3008	4.3338	2.3652	2.6660	2.7622	3.1149	2.8811
Cl5	2.7604	3.5747	1.7948	4.3008		3.4407	2.8138	2.3438	4.5040	2.3673	4.0027
Cl6	2.7616	1.7938	3.3625	4.3338	3.4407		2.9778	4.4145	2.3529	3.4511	2.3637
H7	1.0938	2.1690	2.1651	2.3652	2.8138	2.9778		2.6133	2.4982	3.0625	3.0767
H8	2.1543	3.4714	1.0914	2.6660	2.3438	4.4145	2.6133		4.2553	1.7863	3.6583
H9	2.1518	1.0922	3.5097	2.7622	4.5040	2.3529	2.4982	4.2553		3.7257	1.7859
H10	2.1754	2.7093	1.0943	3.1149	2.3673	3.4511	3.0625	1.7863	3.7257		2.4976
H11	2.1625	1.0943	2.8086	2.8811	4.0027	2.3637	3.0767	3.6583	1.7859	2.4976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.657	C1	C2	H9	109.878
C1	C2	H11	110.600	C1	C3	Cl5	112.314
C1	C3	H8	109.828	C1	C3	H10	111.327
C2	C1	C3	116.718	C2	C1	Cl4	104.870
C2	C1	H7	111.148	C3	C1	Cl4	106.844
C3	C1	H7	110.534	Cl4	C1	H7	105.909
Cl5	C3	H8	106.012	Cl5	C3	H10	107.562
Cl6	C2	H9	106.692	Cl6	C2	H11	107.364
H8	C3	H10	109.625	H9	C2	H11	109.524

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

using model chemistry: mPW1PW91/aug-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	-0.037
2	C	0.228
3	C	0.229
4	Cl	-0.075
5	Cl	-0.035
6	Cl	-0.037
7	H	-0.222
8	H	-0.033
9	H	-0.027
10	H	0.005
11	H	0.005

	x	y	z	Total
	-1.417	0.218	0.619	1.562
CHELPG
AIM
ESP

	x	y	z
x	14.877	0.005	-0.332
y	0.005	11.462	0.039
z	-0.332	0.039	9.332

<r²>	361.831
(<r²>)^1/2	19.022

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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