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	hartrees
Energy at 0K	-1498.044092
Energy at 298.15K
HF Energy	-1498.044092
Nuclear repulsion energy	421.773243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3072	4.34
2	A'	3075	3032	3.40
3	A'	3044	3001	15.26
4	A'	1464	1444	4.73
5	A'	1297	1279	14.95
6	A'	1246	1228	1.76
7	A'	1170	1154	16.09
8	A'	1015	1001	1.31
9	A'	850	838	10.55
10	A'	754	743	5.98
11	A'	658	649	121.34
12	A'	387	381	0.18
13	A'	320	316	0.74
14	A'	162	160	5.92
15	A'	111	109	2.94
16	A"	3111	3067	1.05
17	A"	3044	3001	0.26
18	A"	1444	1424	6.40
19	A"	1352	1334	0.00
20	A"	1260	1242	2.65
21	A"	1129	1113	0.55
22	A"	1086	1071	0.47
23	A"	849	837	3.58
24	A"	693	683	17.15
25	A"	246	242	13.42
26	A"	239	236	0.02
27	A"	23i	23i	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.572	0.000
C2	-0.303	0.279	1.301
C3	-0.303	0.279	-1.301
Cl4	0.717	2.390	0.000
Cl5	-0.303	-1.480	-1.725
Cl6	-0.303	-1.480	1.725
H7	1.428	0.119	0.000
H8	0.188	0.788	-2.129
H9	0.188	0.788	2.129
H10	-1.344	0.600	-1.240
H11	-1.344	0.600	1.240

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5243	1.5243	1.8402	2.7802	2.7802	1.0901	2.1540	2.1540	2.1691	2.1691
C2	1.5243		2.6020	2.6811	3.5001	1.8093	2.1708	3.5017	1.0882	2.7645	1.0910
C3	1.5243	2.6020		2.6811	1.8093	3.5001	2.1708	1.0882	3.5017	1.0910	2.7645
Cl4	1.8402	2.6811	2.6811		4.3580	4.3580	2.3796	2.7165	2.7165	2.9980	2.9980
Cl5	2.7802	3.5001	1.8093	4.3580		3.4501	2.9202	2.3548	4.4982	2.3755	3.7681
Cl6	2.7802	1.8093	3.5001	4.3580	3.4501		2.9202	4.4982	2.3548	3.7681	2.3755
H7	1.0901	2.1708	2.1708	2.3796	2.9202	2.9202		2.5526	2.5526	3.0739	3.0739
H8	2.1540	3.5017	1.0882	2.7165	2.3548	4.4982	2.5526		4.2574	1.7807	3.7051
H9	2.1540	1.0882	3.5017	2.7165	4.4982	2.3548	2.5526	4.2574		3.7051	1.7807
H10	2.1691	2.7645	1.0910	2.9980	2.3755	3.7681	3.0739	1.7807	3.7051		2.4797
H11	2.1691	1.0910	2.7645	2.9980	3.7681	2.3755	3.0739	3.7051	1.7807	2.4797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.230	C1	C2	H9	109.220
C1	C2	H11	110.565	C1	C3	Cl5	114.230
C1	C3	H8	109.220	C1	C3	H10	110.565
C2	C1	C3	117.957	C2	C1	Cl4	105.105
C2	C1	H7	110.918	C3	C1	Cl4	105.105
C3	C1	H7	110.918	Cl4	C1	H7	105.775
Cl5	C3	H8	105.727	Cl5	C3	H10	107.958
Cl6	C2	H9	105.727	Cl6	C2	H11	107.958
H8	C3	H10	108.932	H9	C2	H11	108.932

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

using model chemistry: B97D3/cc-pVTZ

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	-0.021
2	C	-0.076
3	C	-0.076
4	Cl	-0.162
5	Cl	-0.149
6	Cl	-0.149
7	H	0.138
8	H	0.133
9	H	0.133
10	H	0.115
11	H	0.115

	x	y	z	Total
	-0.225	1.536	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	8.119	1.201	0.000
y	1.201	14.424	0.000
z	0.000	0.000	10.265

<r²>	366.295
(<r²>)^1/2	19.139

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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