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	hartrees
Energy at 0K	-1035.402166
Energy at 298.15K	-1035.403342
HF Energy	-1035.402166
Nuclear repulsion energy	239.981191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3345	67.13
2	A'	3162	3017	0.72
3	A'	2266	2162	22.64
4	A'	1283	1224	35.62
5	A'	1027	980	58.83
6	A'	721	688	45.74
7	A'	653	624	24.49
8	A'	466	444	7.06
9	A'	277	264	0.33
10	A'	213	203	2.68
11	A"	1237	1181	21.94
12	A"	759	725	211.33
13	A"	668	638	13.47
14	A"	468	447	0.12
15	A"	155	147	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	2.006	0.000
C2	-0.729	1.214	0.000
C3	0.383	0.294	0.000
Cl4	0.383	-0.724	1.476
Cl5	0.383	-0.724	-1.476
H6	-2.449	2.698	0.000
H7	1.336	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2053	2.6479	3.7030	3.7030	1.0668	3.2002
C2	1.2053		1.4428	2.6777	2.6777	2.2720	2.1015
C3	2.6479	1.4428		1.7930	1.7930	3.7146	1.0902
Cl4	3.7030	2.6777	1.7930		2.9521	4.6805	2.3408
Cl5	3.7030	2.6777	1.7930	2.9521		4.6805	2.3408
H6	1.0668	2.2720	3.7146	4.6805	4.6805		4.2245
H7	3.2002	2.1015	1.0902	2.3408	2.3408	4.2245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.539	C2	C1	H6	179.313
C2	C3	Cl4	111.229	C2	C3	Cl5	111.229
C2	C3	H7	111.371	Cl4	C3	Cl5	110.817
Cl4	C3	H7	105.977	Cl5	C3	H7	105.977

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.381
2	C	0.352
3	C	-0.499
4	Cl	0.027
5	Cl	0.027
6	H	0.218
7	H	0.255

	x	y	z	Total
	-0.285	2.069	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	6.419	-2.671	0.000
y	-2.671	7.436	0.000
z	0.000	0.000	7.137

<r²>	191.456
(<r²>)^1/2	13.837

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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