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	hartrees
Energy at 0K	-64.672165
Energy at 298.15K	-64.677887
Nuclear repulsion energy	124.566621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3100	8.41
2	A'	3129	3049	1.17
3	A'	3087	3008	14.76
4	A'	1503	1465	8.62
5	A'	1336	1302	22.97
6	A'	1270	1238	2.21
7	A'	1194	1164	18.37
8	A'	1038	1011	2.54
9	A'	869	846	10.04
10	A'	737	718	6.39
11	A'	633	617	130.22
12	A'	386	376	0.44
13	A'	306	298	1.38
14	A'	153	149	9.91
15	A'	100	98	3.51
16	A"	3176	3095	2.03
17	A"	3086	3007	1.41
18	A"	1483	1445	11.52
19	A"	1393	1357	0.14
20	A"	1303	1270	1.54
21	A"	1152	1122	0.16
22	A"	1127	1098	0.71
23	A"	871	849	3.80
24	A"	672	654	18.32
25	A"	239	233	17.15
26	A"	228	222	2.18
27	A"	32	31	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.469	0.000
C2	-0.294	0.213	1.317
C3	-0.294	0.213	-1.317
Cl4	0.781	2.380	0.000
Cl5	-0.294	-1.623	-1.782
Cl6	-0.294	-1.623	1.782
H7	1.453	0.031	0.000
H8	0.206	0.709	-2.148
H9	0.206	0.709	2.148
H10	-1.341	0.514	-1.260
H11	-1.341	0.514	1.260

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5363	1.5363	1.9385	2.8477	2.8477	1.0909	2.1755	2.1755	2.1937	2.1937
C2	1.5363		2.6348	2.7547	3.6017	1.8930	2.1952	3.5363	1.0891	2.7986	1.0915
C3	1.5363	2.6348		2.7547	1.8930	3.6017	2.1952	1.0891	3.5363	1.0915	2.7986
Cl4	1.9385	2.7547	2.7547		4.5111	4.5111	2.4430	2.7815	2.7815	3.0943	3.0943
Cl5	2.8477	3.6017	1.8930	4.5111		3.5635	2.9932	2.4124	4.5966	2.4359	3.8620
Cl6	2.8477	1.8930	3.6017	4.5111	3.5635		2.9932	4.5966	2.4124	3.8620	2.4359
H7	1.0909	2.1952	2.1952	2.4430	2.9932	2.9932		2.5744	2.5744	3.1029	3.1029
H8	2.1755	3.5363	1.0891	2.7815	2.4124	4.5966	2.5744		4.2960	1.7946	3.7481
H9	2.1755	1.0891	3.5363	2.7815	4.5966	2.4124	2.5744	4.2960		3.7481	1.7946
H10	2.1937	2.7986	1.0915	3.0943	2.4359	3.8620	3.1029	1.7946	3.7481		2.5203
H11	2.1937	1.0915	2.7986	3.0943	3.8620	2.4359	3.1029	3.7481	1.7946	2.5203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.861	C1	C2	H9	110.762
C1	C2	H11	112.079	C1	C3	Cl5	111.861
C1	C3	H8	110.762	C1	C3	H10	112.079
C2	C1	C3	118.075	C2	C1	Cl4	104.293
C2	C1	H7	112.237	C3	C1	Cl4	104.293
C3	C1	H7	112.237	Cl4	C1	H7	103.966
Cl5	C3	H8	104.758	Cl5	C3	H10	106.288
Cl6	C2	H9	104.758	Cl6	C2	H11	106.288
H8	C3	H10	110.773	H9	C2	H11	110.773

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

using model chemistry: B3LYP/CEP-121G

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	-0.229
2	C	-0.465
3	C	-0.465
4	Cl	-0.010
5	Cl	0.014
6	Cl	0.014
7	H	0.243
8	H	0.237
9	H	0.237
10	H	0.212
11	H	0.212

	x	y	z	Total
	-0.337	1.900	0.000	1.930
CHELPG
AIM
ESP

	x	y	z
x	6.468	1.412	0.000
y	1.412	14.727	0.000
z	0.000	0.000	8.335

<r²>	199.261
(<r²>)^1/2	14.116

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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