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	hartrees
Energy at 0K	-1494.965676
Energy at 298.15K	-1494.971877
Nuclear repulsion energy	424.112961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3028	3.98
2	A'	3316	2993	3.27
3	A'	3279	2960	18.89
4	A'	1628	1469	4.95
5	A'	1488	1343	24.17
6	A'	1395	1259	1.42
7	A'	1342	1211	36.78
8	A'	1143	1032	2.11
9	A'	936	844	14.74
10	A'	884	798	2.04
11	A'	770	695	161.06
12	A'	421	380	0.54
13	A'	363	328	0.66
14	A'	178	161	8.10
15	A'	115	104	3.49
16	A"	3350	3024	0.96
17	A"	3276	2957	0.06
18	A"	1608	1451	8.46
19	A"	1522	1374	0.80
20	A"	1431	1292	5.64
21	A"	1273	1149	0.79
22	A"	1196	1080	0.00
23	A"	940	848	4.27
24	A"	811	732	17.41
25	A"	282	255	13.69
26	A"	269	243	0.05
27	A"	18	16	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.434	0.572	0.000
C2	-0.307	0.273	1.302
C3	-0.307	0.273	-1.302
Cl4	0.731	2.358	0.000
Cl5	-0.307	-1.461	-1.736
Cl6	-0.307	-1.461	1.736
H7	1.408	0.109	0.000
H8	0.177	0.784	-2.116
H9	0.177	0.784	2.116
H10	-1.336	0.595	-1.242
H11	-1.336	0.595	1.242

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5274	1.5274	1.8109	2.7739	2.7739	1.0785	2.1424	2.1424	2.1623	2.1623
C2	1.5274		2.6030	2.6685	3.4976	1.7870	2.1595	3.4895	1.0767	2.7625	1.0794
C3	1.5274	2.6030		2.6685	1.7870	3.4976	2.1595	1.0767	3.4895	1.0794	2.7625
Cl4	1.8109	2.6685	2.6685		4.3215	4.3215	2.3492	2.6951	2.6951	2.9872	2.9872
Cl5	2.7739	3.4976	1.7870	4.3215		3.4727	2.9016	2.3275	4.4850	2.3510	3.7621
Cl6	2.7739	1.7870	3.4976	4.3215	3.4727		2.9016	4.4850	2.3275	3.7621	2.3510
H7	1.0785	2.1595	2.1595	2.3492	2.9016	2.9016		2.5401	2.5401	3.0509	3.0509
H8	2.1424	3.4895	1.0767	2.6951	2.3275	4.4850	2.5401		4.2325	1.7569	3.6879
H9	2.1424	1.0767	3.4895	2.6951	4.4850	2.3275	2.5401	4.2325		3.6879	1.7569
H10	2.1623	2.7625	1.0794	2.9872	2.3510	3.7621	3.0509	1.7569	3.6879		2.4840
H11	2.1623	1.0794	2.7625	2.9872	3.7621	2.3510	3.0509	3.6879	1.7569	2.4840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.401	C1	C2	H9	109.498
C1	C2	H11	110.923	C1	C3	Cl5	113.401
C1	C3	H8	109.498	C1	C3	H10	110.923
C2	C1	C3	116.883	C2	C1	Cl4	105.825
C2	C1	H7	110.749	C3	C1	Cl4	105.825
C3	C1	H7	110.749	Cl4	C1	H7	105.997
Cl5	C3	H8	106.057	Cl5	C3	H10	107.630
Cl6	C2	H9	106.057	Cl6	C2	H11	107.630
H8	C3	H10	109.149	H9	C2	H11	109.149

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

using model chemistry: HF/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	CHELPG
1	C	-0.214	0.170
2	C	-0.285	-0.087
3	C	-0.285	-0.087
4	Cl	-0.078	-0.225
5	Cl	-0.064	-0.177
6	Cl	-0.064	-0.177
7	H	0.218	0.108
8	H	0.202	0.113
9	H	0.202	0.113
10	H	0.184	0.125
11	H	0.184	0.125

	x	y	z	Total
	-0.295	1.774	0.000	1.798
CHELPG
AIM
ESP

	x	y	z
x	6.273	0.923	0.000
y	0.923	11.995	0.000
z	0.000	0.000	7.615

<r²>	364.225
(<r²>)^1/2	19.085

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

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

States and conformations

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