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	hartrees
Energy at 0K	-1033.889696
Energy at 298.15K	-1033.890792
HF Energy	-1033.554231
Nuclear repulsion energy	210.215031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	2985	7.50
2	A'	2415	2264	42.26
3	A'	1558	1461	1.50
4	A'	1361	1276	50.58
5	A'	1120	1050	13.63
6	A'	678	636	62.00
7	A'	606	568	19.10
8	A'	428	401	0.44
9	A'	284	266	1.08
10	A'	92	87	1.38
11	A"	3249	3047	0.84
12	A"	1250	1172	0.30
13	A"	949	890	0.62
14	A"	378	355	0.15
15	A"	180	169	6.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.235	0.000
C2	0.000	0.534	0.000
C3	-1.402	0.936	0.000
Cl4	2.841	-0.215	0.000
Cl5	-2.563	-0.562	0.000
H6	-1.670	1.496	0.894
H7	-1.670	1.496	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2088	2.6677	1.7296	3.8186	3.2347	3.2347
C2	1.2088		1.4591	2.9383	2.7877	2.1247	2.1247
C3	2.6677	1.4591		4.3972	1.8957	1.0882	1.0882
Cl4	1.7296	2.9383	4.3972		5.4157	4.9070	4.9070
Cl5	3.8186	2.7877	1.8957	5.4157		2.4157	2.4157
H6	3.2347	2.1247	1.0882	4.9070	2.4157		1.7879
H7	3.2347	2.1247	1.0882	4.9070	2.4157	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.293	C2	C1	Cl4	179.245
C2	C3	Cl5	111.734	C2	C3	H6	112.226
C2	C3	H7	112.226	Cl5	C3	H6	104.849
Cl5	C3	H7	104.849	H6	C3	H7	110.471

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: CISD/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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)