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	hartrees
Energy at 0K	-1497.938447
Energy at 298.15K	-1497.944314
Nuclear repulsion energy	421.778583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3059	2.02
2	A'	3128	3019	2.13
3	A'	3098	2989	11.06
4	A'	1490	1437	4.16
5	A'	1328	1281	18.92
6	A'	1267	1222	1.60
7	A'	1198	1156	21.95
8	A'	1036	1000	1.31
9	A'	867	837	11.99
10	A'	793	765	3.52
11	A'	699	674	119.25
12	A'	390	376	0.19
13	A'	332	321	0.57
14	A'	163	158	6.68
15	A'	107	103	2.55
16	A"	3166	3055	0.25
17	A"	3097	2989	0.01
18	A"	1470	1418	6.08
19	A"	1380	1332	0.00
20	A"	1286	1241	4.05
21	A"	1149	1108	0.62
22	A"	1110	1071	0.25
23	A"	863	833	3.86
24	A"	733	707	15.30
25	A"	253	244	12.90
26	A"	245	237	0.07
27	A"	30	29	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.573	0.000
C2	-0.304	0.278	1.304
C3	-0.304	0.278	-1.304
Cl4	0.723	2.382	0.000
Cl5	-0.304	-1.475	-1.734
Cl6	-0.304	-1.475	1.734
H7	1.423	0.115	0.000
H8	0.186	0.790	-2.130
H9	0.186	0.790	2.130
H10	-1.345	0.600	-1.247
H11	-1.345	0.600	1.247

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5278	1.5278	1.8316	2.7833	2.7833	1.0899	2.1549	2.1549	2.1730	2.1730
C2	1.5278		2.6086	2.6800	3.5076	1.8047	2.1709	3.5064	1.0881	2.7741	1.0909
C3	1.5278	2.6086		2.6800	1.8047	3.5076	2.1709	1.0881	3.5064	1.0909	2.7741
Cl4	1.8316	2.6800	2.6800		4.3515	4.3515	2.3729	2.7123	2.7123	3.0005	3.0005
Cl5	2.7833	3.5076	1.8047	4.3515		3.4678	2.9187	2.3511	4.5053	2.3721	3.7783
Cl6	2.7833	1.8047	3.5076	4.3515	3.4678		2.9187	4.5053	2.3511	3.7783	2.3721
H7	1.0899	2.1709	2.1709	2.3729	2.9187	2.9187		2.5537	2.5537	3.0748	3.0748
H8	2.1549	3.5064	1.0881	2.7123	2.3511	4.5053	2.5537		4.2591	1.7774	3.7123
H9	2.1549	1.0881	3.5064	2.7123	4.5053	2.3511	2.5537	4.2591		3.7123	1.7774
H10	2.1730	2.7741	1.0909	3.0005	2.3721	3.7783	3.0748	1.7774	3.7123		2.4940
H11	2.1730	1.0909	2.7741	3.0005	3.7783	2.3721	3.0748	3.7123	1.7774	2.4940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.009	C1	C2	H9	109.787
C1	C2	H11	111.056	C1	C3	Cl5	113.009
C1	C3	H8	109.787	C1	C3	H10	111.056
C2	C1	C3	117.236	C2	C1	Cl4	105.478
C2	C1	H7	110.948	C3	C1	Cl4	105.478
C3	C1	H7	110.948	Cl4	C1	H7	105.812
Cl5	C3	H8	106.061	Cl5	C3	H10	107.435
Cl6	C2	H9	106.061	Cl6	C2	H11	107.435
H8	C3	H10	109.313	H9	C2	H11	109.313

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.001
2	C	-0.177
3	C	-0.177
4	Cl	-0.178
5	Cl	-0.154
6	Cl	-0.154
7	H	0.166
8	H	0.176
9	H	0.176
10	H	0.161
11	H	0.161

	x	y	z	Total
	-0.245	1.592	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	7.649	1.097	0.000
y	1.097	13.242	0.000
z	0.000	0.000	9.477

<r²>	366.446
(<r²>)^1/2	19.143

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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