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	hartrees
Energy at 0K	-1029.010485
Energy at 298.15K	-1029.011776
HF Energy	-1028.628650
Nuclear repulsion energy	209.355241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3017	3.63
2	A'	2293	2189	48.47
3	A'	1558	1488	1.16
4	A'	1321	1261	40.48
5	A'	1077	1029	13.25
6	A'	691	660	38.48
7	A'	588	561	29.68
8	A'	489	467	3.42
9	A'	306	293	0.91
10	A'	94	90	1.32
11	A"	3226	3081	0.06
12	A"	1256	1200	0.00
13	A"	908	867	1.29
14	A"	504	481	0.08
15	A"	190	181	6.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.217	0.000
C2	0.000	0.542	0.000
C3	-1.388	0.976	0.000
Cl4	2.844	-0.258	0.000
Cl5	-2.574	-0.535	0.000
H6	-1.653	1.532	0.898
H7	-1.653	1.532	-0.898

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2167	2.6702	1.7379	3.8208	3.2430	3.2430
C2	1.2167		1.4538	2.9546	2.7899	2.1255	2.1255
C3	2.6702	1.4538		4.4080	1.9205	1.0892	1.0892
Cl4	1.7379	2.9546	4.4080		5.4247	4.9226	4.9226
Cl5	3.8208	2.7899	1.9205	5.4247		2.4341	2.4341
H6	3.2430	2.1255	1.0892	4.9226	2.4341		1.7968
H7	3.2430	2.1255	1.0892	4.9226	2.4341	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.149	C2	C1	Cl4	179.622
C2	C3	Cl5	110.786	C2	C3	H6	112.612
C2	C3	H7	112.612	Cl5	C3	H6	104.540
Cl5	C3	H7	104.540	H6	C3	H7	111.146

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: MP2=FULL/3-21G

States and conformations

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