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	hartrees
Energy at 0K	-1033.718153
Energy at 298.15K	-1033.719687
HF Energy	-1033.718153
Nuclear repulsion energy	241.368190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3287	52.11
2	A'	3351	3030	2.19
3	A'	2410	2179	16.79
4	A'	1419	1283	44.04
5	A'	1071	969	57.68
6	A'	809	731	49.04
7	A'	769	695	21.26
8	A'	500	452	6.21
9	A'	303	274	0.49
10	A'	237	214	4.02
11	A"	1377	1245	36.81
12	A"	851	770	237.65
13	A"	820	742	4.60
14	A"	515	466	2.25
15	A"	169	153	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.627	1.996	0.000
C2	-0.741	1.215	0.000
C3	0.383	0.291	0.000
Cl4	0.383	-0.721	1.466
Cl5	0.383	-0.721	-1.466
H6	-2.427	2.684	0.000
H7	1.312	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1811	2.6353	3.6840	3.6840	1.0559	3.1626
C2	1.1811		1.4546	2.6758	2.6758	2.2369	2.0894
C3	2.6353	1.4546		1.7815	1.7815	3.6912	1.0734
Cl4	3.6840	2.6758	1.7815		2.9312	4.6524	2.3266
Cl5	3.6840	2.6758	1.7815	2.9312		4.6524	2.3266
H6	1.0559	2.2369	3.6912	4.6524	4.6524		4.1752
H7	3.1626	2.0894	1.0734	2.3266	2.3266	4.1752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.990	C2	C1	H6	179.250
C2	C3	Cl4	111.155	C2	C3	Cl5	111.155
C2	C3	H7	110.580	Cl4	C3	Cl5	110.712
Cl4	C3	H7	106.519	Cl5	C3	H7	106.519

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

using model chemistry: HF/6-311G*

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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Number	Element	Mulliken
1	C	-0.198
2	C	0.137
3	C	-0.538
4	Cl	-0.015
5	Cl	-0.015
6	H	0.295
7	H	0.333

	x	y	z	Total
	-0.227	2.143	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	6.064	-2.337	0.000
y	-2.337	7.194	0.000
z	0.000	0.000	7.276

<r²>	190.586
(<r²>)^1/2	13.805

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

using model chemistry: HF/6-311G*

States and conformations

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