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	hartrees
Energy at 0K	-1034.623886
Energy at 298.15K	-1034.624983
HF Energy	-1033.762183
Nuclear repulsion energy	216.870139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2971	5.77
2	A'	2246	2140	73.24
3	A'	1495	1424	1.65
4	A'	1304	1243	47.13
5	A'	1138	1085	0.47
6	A'	751	715	56.63
7	A'	630	600	20.91
8	A'	424	404	0.20
9	A'	283	270	1.21
10	A'	88	84	1.09
11	A"	3177	3027	0.10
12	A"	1215	1158	0.32
13	A"	932	888	0.15
14	A"	341	325	0.05
15	A"	177	168	6.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.201	0.000
C2	0.000	0.526	0.000
C3	-1.394	0.917	0.000
Cl4	2.748	-0.242	0.000
Cl5	-2.476	-0.514	0.000
H6	-1.643	1.494	0.887
H7	-1.643	1.494	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2161	2.6640	1.6373	3.7178	3.2219	3.2219
C2	1.2161		1.4479	2.8534	2.6860	2.1030	2.1030
C3	2.6640	1.4479		4.3013	1.7943	1.0870	1.0870
Cl4	1.6373	2.8534	4.3013		5.2315	4.8042	4.8042
Cl5	3.7178	2.6860	1.7943	5.2315		2.3486	2.3486
H6	3.2219	2.1030	1.0870	4.8042	2.3486		1.7734
H7	3.2219	2.1030	1.0870	4.8042	2.3486	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.822	C2	C1	Cl4	179.775
C2	C3	Cl5	111.432	C2	C3	H6	111.325
C2	C3	H7	111.325	Cl5	C3	H6	106.608
Cl5	C3	H7	106.608	H6	C3	H7	109.321

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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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