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	hartrees
Energy at 0K	-1034.389751
Energy at 298.15K	-1034.390924
HF Energy	-1033.695769
Nuclear repulsion energy	214.528907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2987	11.67
2	A'	2365	2263	59.13
3	A'	1481	1417	1.14
4	A'	1317	1260	52.05
5	A'	1132	1083	0.09
6	A'	766	733	48.39
7	A'	636	608	19.68
8	A'	437	418	0.04
9	A'	288	276	0.80
10	A'	97	93	0.93
11	A"	3182	3044	1.56
12	A"	1214	1162	0.54
13	A"	927	887	0.13
14	A"	366	350	0.47
15	A"	186	178	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.209	0.000
C2	0.000	0.501	0.000
C3	-1.416	0.891	0.000
Cl4	2.792	-0.203	0.000
Cl5	-2.515	-0.537	0.000
H6	-1.655	1.485	0.896
H7	-1.655	1.485	-0.896

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2179	2.6866	1.6617	3.7716	3.2375	3.2375
C2	1.2179		1.4690	2.8795	2.7207	2.1236	2.1236
C3	2.6866	1.4690		4.3482	1.8017	1.1009	1.1009
Cl4	1.6617	2.8795	4.3482		5.3172	4.8404	4.8404
Cl5	3.7716	2.7207	1.8017	5.3172		2.3726	2.3726
H6	3.2375	2.1236	1.1009	4.8404	2.3726		1.7914
H7	3.2375	2.1236	1.1009	4.8404	2.3726	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.489	C2	C1	Cl4	179.500
C2	C3	Cl5	112.177	C2	C3	H6	110.633
C2	C3	H7	110.633	Cl5	C3	H6	107.169
Cl5	C3	H7	107.169	H6	C3	H7	108.903

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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