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	hartrees
Energy at 0K	-1497.920955
Energy at 298.15K	-1497.926925
Nuclear repulsion energy	424.651927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3052	2.26
2	A'	3162	3008	2.19
3	A'	3132	2980	12.36
4	A'	1506	1433	6.04
5	A'	1362	1296	18.14
6	A'	1292	1229	1.68
7	A'	1229	1170	22.06
8	A'	1062	1011	2.10
9	A'	886	843	14.79
10	A'	827	787	2.03
11	A'	736	700	115.28
12	A'	395	376	0.14
13	A'	343	327	0.53
14	A'	166	158	7.35
15	A'	112	107	2.53
16	A"	3204	3049	0.35
17	A"	3132	2980	0.11
18	A"	1485	1413	10.34
19	A"	1403	1334	0.10
20	A"	1313	1249	1.84
21	A"	1176	1119	0.46
22	A"	1139	1084	0.22
23	A"	873	831	5.67
24	A"	770	732	14.32
25	A"	257	244	12.93
26	A"	251	239	0.40
27	A"	33	31	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.579	0.000
C2	-0.295	0.270	1.299
C3	-0.295	0.270	-1.299
Cl4	0.694	2.374	0.000
Cl5	-0.295	-1.469	-1.715
Cl6	-0.295	-1.469	1.715
H7	1.431	0.128	0.000
H8	0.196	0.783	-2.123
H9	0.196	0.783	2.123
H10	-1.333	0.601	-1.244
H11	-1.333	0.601	1.244

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5236	1.5236	1.8127	2.7705	2.7705	1.0906	2.1466	2.1466	2.1642	2.1642
C2	1.5236		2.5988	2.6637	3.4799	1.7880	2.1649	3.4957	1.0883	2.7671	1.0907
C3	1.5236	2.5988		2.6637	1.7880	3.4799	2.1649	1.0883	3.4957	1.0907	2.7671
Cl4	1.8127	2.6637	2.6637		4.3233	4.3233	2.3632	2.6992	2.6992	2.9667	2.9667
Cl5	2.7705	3.4799	1.7880	4.3233		3.4297	2.9107	2.3416	4.4774	2.3631	3.7576
Cl6	2.7705	1.7880	3.4799	4.3233	3.4297		2.9107	4.4774	2.3416	3.7576	2.3631
H7	1.0906	2.1649	2.1649	2.3632	2.9107	2.9107		2.5416	2.5416	3.0673	3.0673
H8	2.1466	3.4957	1.0883	2.6992	2.3416	4.4774	2.5416		4.2464	1.7734	3.7031
H9	2.1466	1.0883	3.4957	2.6992	4.4774	2.3416	2.5416	4.2464		3.7031	1.7734
H10	2.1642	2.7671	1.0907	2.9667	2.3631	3.7576	3.0673	1.7734	3.7031		2.4886
H11	2.1642	1.0907	2.7671	2.9667	3.7576	2.3631	3.0673	3.7031	1.7734	2.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.324	C1	C2	H9	109.407
C1	C2	H11	110.659	C1	C3	Cl5	113.324
C1	C3	H8	109.407	C1	C3	H10	110.659
C2	C1	C3	117.039	C2	C1	Cl4	105.626
C2	C1	H7	110.723	C3	C1	Cl4	105.626
C3	C1	H7	110.723	Cl4	C1	H7	106.293
Cl5	C3	H8	106.450	Cl5	C3	H10	107.885
Cl6	C2	H9	106.450	Cl6	C2	H11	107.885
H8	C3	H10	108.954	H9	C2	H11	108.954

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

using model chemistry: mPW1PW91/6-31G**

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	-0.241
2	C	-0.345
3	C	-0.345
4	Cl	-0.044
5	Cl	-0.035
6	Cl	-0.035
7	H	0.224
8	H	0.213
9	H	0.213
10	H	0.198
11	H	0.198

	x	y	z	Total
	-0.216	1.663	0.000	1.677
CHELPG
AIM
ESP

<r²>	361.830
(<r²>)^1/2	19.022

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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