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	hartrees
Energy at 0K	-1498.028115
Energy at 298.15K
HF Energy	-1498.028115
Nuclear repulsion energy	422.732988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3065	2.70
2	A'	3063	3023	2.98
3	A'	3033	2994	14.11
4	A'	1465	1446	4.95
5	A'	1299	1282	13.92
6	A'	1247	1230	1.74
7	A'	1174	1159	16.72
8	A'	1016	1003	1.06
9	A'	849	838	10.83
10	A'	760	750	5.19
11	A'	666	657	120.57
12	A'	389	384	0.19
13	A'	323	319	0.64
14	A'	164	162	5.52
15	A'	113	111	2.75
16	A"	3101	3061	0.59
17	A"	3034	2994	0.12
18	A"	1444	1426	6.85
19	A"	1349	1331	0.00
20	A"	1261	1245	2.87
21	A"	1131	1116	0.46
22	A"	1082	1068	0.32
23	A"	849	838	3.58
24	A"	699	690	16.71
25	A"	247	244	12.52
26	A"	241	238	0.04
27	A"	25i	24i	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.574	0.000
C2	-0.304	0.277	1.300
C3	-0.304	0.277	-1.300
Cl4	0.720	2.382	0.000
Cl5	-0.304	-1.475	-1.720
Cl6	-0.304	-1.475	1.720
H7	1.429	0.117	0.000
H8	0.183	0.788	-2.130
H9	0.183	0.788	2.130
H10	-1.345	0.599	-1.235
H11	-1.345	0.599	1.235

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5260	1.5260	1.8302	2.7763	2.7763	1.0910	2.1554	2.1554	2.1692	2.1692
C2	1.5260		2.6001	2.6776	3.4917	1.8019	2.1720	3.5014	1.0888	2.7594	1.0915
C3	1.5260	2.6001		2.6776	1.8019	3.4917	2.1720	1.0888	3.5014	1.0915	2.7594
Cl4	1.8302	2.6776	2.6776		4.3459	4.3459	2.3742	2.7141	2.7141	2.9949	2.9949
Cl5	2.7763	3.4917	1.8019	4.3459		3.4402	2.9145	2.3504	4.4918	2.3705	3.7573
Cl6	2.7763	1.8019	3.4917	4.3459	3.4402		2.9145	4.4918	2.3504	3.7573	2.3705
H7	1.0910	2.1720	2.1720	2.3742	2.9145	2.9145		2.5568	2.5568	3.0742	3.0742
H8	2.1554	3.5014	1.0888	2.7141	2.3504	4.4918	2.5568		4.2590	1.7803	3.7001
H9	2.1554	1.0888	3.5014	2.7141	4.4918	2.3504	2.5568	4.2590		3.7001	1.7803
H10	2.1692	2.7594	1.0915	2.9949	2.3705	3.7573	3.0742	1.7803	3.7001		2.4703
H11	2.1692	1.0915	2.7594	2.9949	3.7573	2.3705	3.0742	3.7001	1.7803	2.4703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.112	C1	C2	H9	109.319
C1	C2	H11	110.590	C1	C3	Cl5	114.112
C1	C3	H8	109.319	C1	C3	H10	110.590
C2	C1	C3	117.763	C2	C1	Cl4	105.137
C2	C1	H7	110.989	C3	C1	Cl4	105.137
C3	C1	H7	110.989	Cl4	C1	H7	105.776
Cl5	C3	H8	105.742	Cl5	C3	H10	107.901
Cl6	C2	H9	105.742	Cl6	C2	H11	107.901
H8	C3	H10	108.973	H9	C2	H11	108.973

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.461
2	C	-0.178
3	C	-0.178
4	Cl	-0.318
5	Cl	-0.300
6	Cl	-0.300
7	H	0.137
8	H	0.170
9	H	0.170
10	H	0.167
11	H	0.167

	x	y	z	Total
	-0.223	1.492	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	9.884	1.175	0.000
y	1.175	15.370	0.000
z	0.000	0.000	11.975

<r²>	364.954
(<r²>)^1/2	19.104

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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