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	hartrees
Energy at 0K	-1035.490369
Energy at 298.15K	-1035.491528
HF Energy	-1035.490369
Nuclear repulsion energy	240.130245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3349	72.92
2	A'	3158	3032	0.69
3	A'	2256	2166	14.80
4	A'	1272	1222	35.91
5	A'	1022	981	53.05
6	A'	716	687	55.38
7	A'	673	646	16.46
8	A'	460	442	6.89
9	A'	270	260	0.42
10	A'	202	194	3.79
11	A"	1227	1178	20.19
12	A"	751	721	214.76
13	A"	684	657	7.70
14	A"	457	439	0.11
15	A"	148	142	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	1.991	0.000
C2	-0.729	1.209	0.000
C3	0.383	0.298	0.000
Cl4	0.383	-0.720	1.479
Cl5	0.383	-0.720	-1.479
H6	-2.450	2.679	0.000
H7	1.331	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1986	2.6357	3.6909	3.6909	1.0644	3.1880
C2	1.1986		1.4372	2.6734	2.6734	2.2630	2.0953
C3	2.6357	1.4372		1.7963	1.7963	3.7000	1.0867
Cl4	3.6909	2.6734	1.7963		2.9588	4.6655	2.3427
Cl5	3.6909	2.6734	1.7963	2.9588		4.6655	2.3427
H6	1.0644	2.2630	3.7000	4.6655	4.6655		4.2094
H7	3.1880	2.0953	1.0867	2.3427	2.3427	4.2094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.543	C2	C1	H6	179.477
C2	C3	Cl4	111.053	C2	C3	Cl5	111.053
C2	C3	H7	111.479	Cl4	C3	Cl5	110.891
Cl4	C3	H7	106.075	Cl5	C3	H7	106.075

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

using model chemistry: HSEh1PBE/TZVP

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	-0.098
2	C	-0.015
3	C	-0.179
4	Cl	-0.056
5	Cl	-0.056
6	H	0.179
7	H	0.224

	x	y	z	Total
	-0.239	1.944	0.000	1.959
CHELPG
AIM
ESP

	x	y	z
x	7.218	-2.556	0.000
y	-2.556	8.264	0.000
z	0.000	0.000	8.045

<r²>	191.434
(<r²>)^1/2	13.836

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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