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	hartrees
Energy at 0K	-1034.412135
Energy at 298.15K	-1034.413305
HF Energy	-1033.695711
Nuclear repulsion energy	214.528061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3123	11.65
2	A'	2355	2355	59.87
3	A'	1480	1480	1.18
4	A'	1313	1313	54.14
5	A'	1132	1132	0.11
6	A'	757	757	51.30
7	A'	634	634	19.88
8	A'	437	437	0.02
9	A'	289	289	0.80
10	A'	97	97	0.94
11	A"	3183	3183	1.48
12	A"	1211	1211	0.52
13	A"	924	924	0.15
14	A"	367	367	0.43
15	A"	186	186	5.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	0.209	0.000
C2	0.000	0.500	0.000
C3	-1.414	0.892	0.000
Cl4	2.792	-0.204	0.000
Cl5	-2.516	-0.536	0.000
H6	-1.653	1.485	0.895
H7	-1.653	1.485	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2188	2.6862	1.6606	3.7736	3.2365	3.2365
C2	1.2188		1.4677	2.8794	2.7208	2.1221	2.1221
C3	2.6862	1.4677		4.3468	1.8031	1.1000	1.1000
Cl4	1.6606	2.8794	4.3468		5.3183	4.8384	4.8384
Cl5	3.7736	2.7208	1.8031	5.3183		2.3724	2.3724
H6	3.2365	2.1221	1.1000	4.8384	2.3724		1.7906
H7	3.2365	2.1221	1.1000	4.8384	2.3724	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.345	C2	C1	Cl4	179.451
C2	C3	Cl5	112.170	C2	C3	H6	110.664
C2	C3	H7	110.664	Cl5	C3	H6	107.110
Cl5	C3	H7	107.110	H6	C3	H7	108.966

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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