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	hartrees
Energy at 0K	-1035.213383
Energy at 298.15K	-1035.214354
HF Energy	-1035.085823
Nuclear repulsion energy	210.253385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	7.54
2	A'	2325	2325	78.15
3	A'	1532	1532	1.57
4	A'	1316	1316	52.94
5	A'	1116	1116	11.72
6	A'	642	642	64.20
7	A'	587	587	36.48
8	A'	411	411	2.64
9	A'	266	266	0.95
10	A'	90	90	1.31
11	A"	3213	3213	0.67
12	A"	1218	1218	0.07
13	A"	929	929	1.28
14	A"	343	343	0.21
15	A"	176	176	6.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.237	0.000
C2	0.000	0.556	0.000
C3	-1.393	0.947	0.000
Cl4	2.832	-0.222	0.000
Cl5	-2.557	-0.569	0.000
H6	-1.676	1.501	0.894
H7	-1.676	1.501	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2165	2.6633	1.7201	3.8173	3.2431	3.2431
C2	1.2165		1.4468	2.9366	2.7938	2.1214	2.1214
C3	2.6633	1.4468		4.3834	1.9114	1.0889	1.0889
Cl4	1.7201	2.9366	4.3834		5.3999	4.9077	4.9077
Cl5	3.8173	2.7938	1.9114	5.3999		2.4204	2.4204
H6	3.2431	2.1214	1.0889	4.9077	2.4204		1.7877
H7	3.2431	2.1214	1.0889	4.9077	2.4204	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.520	C2	C1	Cl4	179.700
C2	C3	Cl5	111.849	C2	C3	H6	112.808
C2	C3	H7	112.808	Cl5	C3	H6	104.178
Cl5	C3	H7	104.178	H6	C3	H7	110.353

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G

States and conformations

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