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	hartrees
Energy at 0K	-1034.355243
Energy at 298.15K	-1034.356189
HF Energy	-1033.645053
Nuclear repulsion energy	215.668906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2969	10.28
2	A'	2383	2264	55.07
3	A'	1526	1449	0.96
4	A'	1360	1292	53.34
5	A'	1138	1081	0.72
6	A'	763	725	53.20
7	A'	636	604	19.54
8	A'	392	372	0.35
9	A'	257	244	0.34
10	A'	96	91	1.07
11	A"	3181	3021	1.59
12	A"	1242	1179	0.38
13	A"	947	900	0.44
14	A"	266	253	0.51
15	A"	181	172	5.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	0.222	0.000
C2	0.000	0.486	0.000
C3	-1.406	0.875	0.000
Cl4	2.780	-0.186	0.000
Cl5	-2.506	-0.545	0.000
H6	-1.644	1.465	0.888
H7	-1.644	1.465	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2081	2.6666	1.6518	3.7637	3.2100	3.2100
C2	1.2081		1.4593	2.8595	2.7096	2.1098	2.1098
C3	2.6666	1.4593		4.3184	1.7959	1.0927	1.0927
Cl4	1.6518	2.8595	4.3184		5.2976	4.8045	4.8045
Cl5	3.7637	2.7096	1.7959	5.2976		2.3607	2.3607
H6	3.2100	2.1098	1.0927	4.8045	2.3607		1.7769
H7	3.2100	2.1098	1.0927	4.8045	2.3607	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.150	C2	C1	Cl4	178.329
C2	C3	Cl5	112.275	C2	C3	H6	110.706
C2	C3	H7	110.706	Cl5	C3	H6	107.094
Cl5	C3	H7	107.094	H6	C3	H7	108.797

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

using model chemistry: CCSD=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: CCSD=FULL/6-31G*

States and conformations

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