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	hartrees
Energy at 0K	-1035.479294
Energy at 298.15K	-1035.480434
HF Energy	-1035.479294
Nuclear repulsion energy	240.398665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3345	53.40
2	A'	3162	3035	1.31
3	A'	2253	2162	19.94
4	A'	1293	1241	37.63
5	A'	1028	986	56.17
6	A'	716	687	50.16
7	A'	658	631	18.68
8	A'	455	437	6.81
9	A'	279	267	0.50
10	A'	206	197	3.50
11	A"	1254	1203	21.05
12	A"	748	718	235.32
13	A"	668	641	4.93
14	A"	452	434	0.11
15	A"	148	142	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.624	2.007	0.000
C2	-0.732	1.206	0.000
C3	0.381	0.294	0.000
Cl4	0.381	-0.723	1.475
Cl5	0.381	-0.723	-1.475
H6	-2.435	2.699	0.000
H7	1.329	0.827	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1997	2.6375	3.6948	3.6948	1.0654	3.1809
C2	1.1997		1.4385	2.6710	2.6710	2.2649	2.0956
C3	2.6375	1.4385		1.7918	1.7918	3.7030	1.0874
Cl4	3.6948	2.6710	1.7918		2.9504	4.6706	2.3401
Cl5	3.6948	2.6710	1.7918	2.9504		4.6706	2.3401
H6	1.0654	2.2649	3.7030	4.6706	4.6706		4.2039
H7	3.1809	2.0956	1.0874	2.3401	2.3401	4.2039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.404	C2	C1	H6	178.586
C2	C3	Cl4	111.080	C2	C3	Cl5	111.080
C2	C3	H7	111.365	Cl4	C3	Cl5	110.831
Cl4	C3	H7	106.136	Cl5	C3	H7	106.136

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

using model chemistry: HSEh1PBE/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	-0.244
2	C	0.243
3	C	-0.651
4	Cl	0.020
5	Cl	0.020
6	H	0.266
7	H	0.346

	x	y	z	Total
	-0.288	2.069	0.000	2.089
CHELPG
AIM
ESP

	x	y	z
x	6.493	-2.695	0.000
y	-2.695	7.803	0.000
z	0.000	0.000	7.742

<r²>	191.395
(<r²>)^1/2	13.835

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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