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	hartrees
Energy at 0K	-1497.284547
Energy at 298.15K	-1497.290518
HF Energy	-1497.025943
Nuclear repulsion energy	423.200156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3055	3.44
2	A'	3177	3015	2.79
3	A'	3146	2986	13.45
4	A'	1538	1460	4.56
5	A'	1390	1319	22.59
6	A'	1311	1244	1.27
7	A'	1253	1189	26.13
8	A'	1077	1022	2.17
9	A'	888	843	11.86
10	A'	826	784	2.06
11	A'	726	689	113.05
12	A'	399	379	0.19
13	A'	341	324	0.51
14	A'	168	160	6.97
15	A'	114	108	2.71
16	A"	3215	3052	0.67
17	A"	3146	2986	0.09
18	A"	1519	1442	8.41
19	A"	1421	1349	0.05
20	A"	1342	1274	2.78
21	A"	1194	1134	0.67
22	A"	1139	1081	0.11
23	A"	888	843	4.41
24	A"	763	724	13.83
25	A"	257	244	12.85
26	A"	251	239	0.03
27	A"	32	30	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.694	0.000
C2	-0.184	0.219	1.331
C3	-0.184	0.219	-1.331
Cl4	0.354	2.450	0.000
Cl5	-0.184	-1.509	-1.637
Cl6	-0.184	-1.509	1.637
H7	1.495	0.378	0.000
H8	0.349	0.683	-2.151
H9	0.349	0.683	2.151
H10	-1.231	0.560	-1.351
H11	-1.231	0.560	1.351

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5501	1.5501	1.7588	2.8182	2.8182	1.0885	2.1533	2.1533	2.1635	2.1635
C2	1.5501		2.6615	2.6529	3.4346	1.7553	2.1482	3.5523	1.0820	2.8992	1.1014
C3	1.5501	2.6615		2.6529	1.7553	3.4346	2.1482	1.0820	3.5523	1.1014	2.8992
Cl4	1.7588	2.6529	2.6529		4.3182	4.3182	2.3655	2.7838	2.7838	2.8125	2.8125
Cl5	2.8182	3.4346	1.7553	4.3182		3.2745	3.0103	2.3135	4.4087	2.3366	3.7827
Cl6	2.8182	1.7553	3.4346	4.3182	3.2745		3.0103	4.4087	2.3135	3.7827	2.3366
H7	1.0885	2.1482	2.1482	2.3655	3.0103	3.0103		2.4561	2.4561	3.0479	3.0479
H8	2.1533	3.5523	1.0820	2.7838	2.3135	4.4087	2.4561		4.3014	1.7746	3.8436
H9	2.1533	1.0820	3.5523	2.7838	4.4087	2.3135	2.4561	4.3014		3.8436	1.7746
H10	2.1635	2.8992	1.1014	2.8125	2.3366	3.7827	3.0479	1.7746	3.8436		2.7025
H11	2.1635	1.1014	2.8992	2.8125	3.7827	2.3366	3.0479	3.8436	1.7746	2.7025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	116.857	C1	C2	H9	108.476
C1	C2	H11	108.177	C1	C3	Cl5	116.857
C1	C3	H8	108.476	C1	C3	H10	108.177
C2	C1	C3	118.298	C2	C1	Cl4	106.425
C2	C1	H7	107.720	C3	C1	Cl4	106.425
C3	C1	H7	107.720	Cl4	C1	H7	110.128
Cl5	C3	H8	106.834	Cl5	C3	H10	107.544
Cl6	C2	H9	106.834	Cl6	C2	H11	107.544
H8	C3	H10	108.732	H9	C2	H11	108.732

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

using model chemistry: B2PLYP/6-31G*

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	-0.224
2	C	-0.372
3	C	-0.372
4	Cl	-0.070
5	Cl	-0.054
6	Cl	-0.054
7	H	0.243
8	H	0.234
9	H	0.234
10	H	0.218
11	H	0.218

	x	y	z
x	6.400	0.968	0.000
y	0.968	12.333	0.000
z	0.000	0.000	7.921

<r²>	364.588
(<r²>)^1/2	19.094

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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