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	hartrees
Energy at 0K	-1497.474922
Energy at 298.15K	-1497.466628
HF Energy	-1497.938447
Nuclear repulsion energy	421.777632

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	113.209	C1	C2	H9	109.559
C1	C2	H11	110.753	C1	C3	Cl5	113.209
C1	C3	H8	109.559	C1	C3	H10	110.753
C2	C1	C3	116.817	C2	C1	Cl4	105.881
C2	C1	H7	110.669	C3	C1	Cl4	105.881
C3	C1	H7	110.669	Cl4	C1	H7	106.151
Cl5	C3	H8	106.369	Cl5	C3	H10	107.628
Cl6	C2	H9	106.369	Cl6	C2	H11	107.628
H8	C3	H10	109.163	H9	C2	H11	109.163

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

using model chemistry: G4

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

<r²>	366.446
(<r²>)^1/2	19.143

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

using model chemistry: G4

States and conformations

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