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	hartrees
Energy at 0K	-1034.718402
Energy at 298.15K	-1034.719592
HF Energy	-1033.761026
Nuclear repulsion energy	217.559074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2978	7.07
2	A'	2282	2167	72.93
3	A'	1497	1421	1.71
4	A'	1308	1242	44.82
5	A'	1146	1088	0.43
6	A'	761	722	54.40
7	A'	636	604	21.32
8	A'	443	420	0.13
9	A'	294	279	1.13
10	A'	94	90	1.05
11	A"	3179	3018	0.02
12	A"	1222	1160	0.35
13	A"	928	881	0.21
14	A"	370	351	0.21
15	A"	185	176	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	0.202	0.000
C2	0.000	0.522	0.000
C3	-1.388	0.909	0.000
Cl4	2.741	-0.235	0.000
Cl5	-2.471	-0.516	0.000
H6	-1.633	1.487	0.882
H7	-1.633	1.487	-0.882

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2109	2.6520	1.6326	3.7090	3.2051	3.2051
C2	1.2109		1.4410	2.8435	2.6800	2.0916	2.0916
C3	2.6520	1.4410		4.2845	1.7894	1.0825	1.0825
Cl4	1.6326	2.8435	4.2845		5.2195	4.7824	4.7824
Cl5	3.7090	2.6800	1.7894	5.2195		2.3432	2.3432
H6	3.2051	2.0916	1.0825	4.7824	2.3432		1.7640
H7	3.2051	2.0916	1.0825	4.7824	2.3432	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.748	C2	C1	Cl4	179.800
C2	C3	Cl5	111.670	C2	C3	H6	111.164
C2	C3	H7	111.164	Cl5	C3	H6	106.755
Cl5	C3	H7	106.755	H6	C3	H7	109.128

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

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

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