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	hartrees
Energy at 0K	-1034.208475
Energy at 298.15K	-1034.209654
HF Energy	-1033.646368
Nuclear repulsion energy	216.830585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	2976	9.30
2	A'	2485	2296	59.56
3	A'	1568	1449	1.05
4	A'	1402	1295	59.26
5	A'	1166	1077	0.77
6	A'	794	733	60.74
7	A'	660	610	21.67
8	A'	435	402	0.18
9	A'	288	266	0.51
10	A'	101	93	1.06
11	A"	3280	3030	0.90
12	A"	1281	1183	0.39
13	A"	979	904	0.32
14	A"	339	313	0.56
15	A"	192	177	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.227	0.000
C2	0.000	0.492	0.000
C3	-1.409	0.860	0.000
Cl4	2.765	-0.160	0.000
Cl5	-2.485	-0.567	0.000
H6	-1.651	1.443	0.883
H7	-1.651	1.443	-0.883

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1952	2.6512	1.6457	3.7357	3.1925	3.1925
C2	1.1952		1.4564	2.8408	2.7009	2.1002	2.1002
C3	2.6512	1.4564		4.2969	1.7873	1.0852	1.0852
Cl4	1.6457	2.8408	4.2969		5.2656	4.7804	4.7804
Cl5	3.7357	2.7009	1.7873	5.2656		2.3484	2.3484
H6	3.1925	2.1002	1.0852	4.7804	2.3484		1.7652
H7	3.1925	2.1002	1.0852	4.7804	2.3484	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.126	C2	C1	Cl4	179.184
C2	C3	Cl5	112.347	C2	C3	H6	110.605
C2	C3	H7	110.605	Cl5	C3	H6	107.137
Cl5	C3	H7	107.137	H6	C3	H7	108.849

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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