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	hartrees
Energy at 0K	-1490.684431
Energy at 298.15K	-1490.690196
Nuclear repulsion energy	413.391591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3117	0.17
2	A'	3188	3076	0.11
3	A'	3151	3041	3.35
4	A'	1542	1488	10.56
5	A'	1327	1280	17.31
6	A'	1301	1255	2.66
7	A'	1184	1142	15.28
8	A'	1023	987	1.81
9	A'	869	838	9.02
10	A'	730	704	2.29
11	A'	642	620	129.12
12	A'	404	389	0.24
13	A'	311	300	0.96
14	A'	161	156	9.96
15	A'	107	104	3.39
16	A"	3226	3113	0.02
17	A"	3151	3041	0.01
18	A"	1520	1467	16.04
19	A"	1413	1363	0.02
20	A"	1299	1253	1.75
21	A"	1170	1129	0.06
22	A"	1116	1076	0.76
23	A"	871	840	6.00
24	A"	664	641	15.94
25	A"	238	230	17.39
26	A"	233	225	0.02
27	A"	41	40	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.445	0.569	0.000
C2	-0.300	0.314	1.296
C3	-0.300	0.314	-1.296
Cl4	0.705	2.484	0.000
Cl5	-0.300	-1.540	-1.718
Cl6	-0.300	-1.540	1.718
H7	1.449	0.151	0.000
H8	0.199	0.784	-2.138
H9	0.199	0.784	2.138
H10	-1.345	0.612	-1.236
H11	-1.345	0.612	1.236

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5164	1.5164	1.9325	2.8207	2.8207	1.0876	2.1624	2.1624	2.1755	2.1755
C2	1.5164		2.5911	2.7203	3.5381	1.9011	2.1827	3.5011	1.0863	2.7545	1.0879
C3	1.5164	2.5911		2.7203	1.9011	3.5381	2.1827	1.0863	3.5011	1.0879	2.7545
Cl4	1.9325	2.7203	2.7203		4.4895	4.4895	2.4495	2.7778	2.7778	3.0386	3.0386
Cl5	2.8207	3.5381	1.9011	4.4895		3.4365	2.9781	2.4137	4.5297	2.4401	3.8010
Cl6	2.8207	1.9011	3.5381	4.4895	3.4365		2.9781	4.5297	2.4137	3.8010	2.4401
H7	1.0876	2.1827	2.1827	2.4495	2.9781	2.9781		2.5558	2.5558	3.0894	3.0894
H8	2.1624	3.5011	1.0863	2.7778	2.4137	4.5297	2.5558		4.2753	1.7964	3.7140
H9	2.1624	1.0863	3.5011	2.7778	4.5297	2.4137	2.5558	4.2753		3.7140	1.7964
H10	2.1755	2.7545	1.0879	3.0386	2.4401	3.8010	3.0894	1.7964	3.7140		2.4715
H11	2.1755	1.0879	2.7545	3.0386	3.8010	2.4401	3.0894	3.7140	1.7964	2.4715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.753	C1	C2	H9	111.303
C1	C2	H11	112.257	C1	C3	Cl5	110.753
C1	C3	H8	111.303	C1	C3	H10	112.257
C2	C1	C3	117.382	C2	C1	Cl4	103.480
C2	C1	H7	112.875	C3	C1	Cl4	103.480
C3	C1	H7	112.875	Cl4	C1	H7	104.927
Cl5	C3	H8	104.465	Cl5	C3	H10	106.232
Cl6	C2	H9	104.465	Cl6	C2	H11	106.232
H8	C3	H10	111.434	H9	C2	H11	111.434

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.356	0.067
2	C	-0.504	-0.370
3	C	-0.504	-0.370
4	Cl	-0.029	-0.198
5	Cl	-0.013	-0.138
6	Cl	-0.013	-0.138
7	H	0.301	0.213
8	H	0.288	0.225
9	H	0.288	0.225
10	H	0.270	0.241
11	H	0.270	0.241

	x	y	z	Total
	-0.267	2.005	0.000	2.023
CHELPG
AIM
ESP	-0.265	2.014	0.000	2.031

	x	y	z
x	5.276	1.286	0.000
y	1.286	13.612	0.000
z	0.000	0.000	6.917

<r²>	380.613
(<r²>)^1/2	19.509

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

using model chemistry: B3LYP/3-21G

States and conformations

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