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	hartrees
Energy at 0K	-1034.334648
Energy at 298.15K	-1034.335765
HF Energy	-1033.645234
Nuclear repulsion energy	240.490603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3311	61.42
2	A'	3220	3009	1.10
3	A'	2174	2031	24.62
4	A'	1323	1236	35.05
5	A'	1036	968	50.31
6	A'	740	691	36.07
7	A'	622	581	25.65
8	A'	456	426	3.44
9	A'	286	267	0.47
10	A'	207	193	2.04
11	A"	1298	1213	27.23
12	A"	809	756	169.76
13	A"	613	573	19.10
14	A"	442	413	0.01
15	A"	144	134	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.631	2.031	0.000
C2	-0.736	1.205	0.000
C3	0.383	0.286	0.000
Cl4	0.383	-0.726	1.467
Cl5	0.383	-0.726	-1.467
H6	-2.440	2.720	0.000
H7	1.326	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2185	2.6648	3.7158	3.7158	1.0622	3.1936
C2	1.2185		1.4475	2.6699	2.6699	2.2802	2.0962
C3	2.6648	1.4475		1.7818	1.7818	3.7270	1.0851
Cl4	3.7158	2.6699	1.7818		2.9339	4.6892	2.3321
Cl5	3.7158	2.6699	1.7818	2.9339		4.6892	2.3321
H6	1.0622	2.2802	3.7270	4.6892	4.6892		4.2160
H7	3.1936	2.0962	1.0851	2.3321	2.3321	4.2160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.669	C2	C1	H6	177.648
C2	C3	Cl4	111.119	C2	C3	Cl5	111.119
C2	C3	H7	110.922	Cl4	C3	Cl5	110.833
Cl4	C3	H7	106.321	Cl5	C3	H7	106.321

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: MP2=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 CHCl2CCH (3,3-dichloropropyne)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)