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	hartrees
Energy at 0K	-1035.777274
Energy at 298.15K	-1035.778348
HF Energy	-1035.777274
Nuclear repulsion energy	233.002292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3376	54.80
2	A'	3202	3081	0.20
3	A'	2225	2140	46.97
4	A'	1276	1228	33.58
5	A'	1038	998	84.45
6	A'	707	680	73.52
7	A'	656	631	21.15
8	A'	439	422	13.59
9	A'	253	243	0.15
10	A'	212	204	3.98
11	A"	1203	1157	21.39
12	A"	715	688	95.83
13	A"	655	631	169.75
14	A"	448	431	5.63
15	A"	155	149	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.654	2.033	0.000
C2	-0.725	1.251	0.000
C3	0.385	0.349	0.000
Cl4	0.385	-0.745	1.537
Cl5	0.385	-0.745	-1.537
H6	-2.475	2.712	0.000
H7	1.360	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2149	2.6446	3.7739	3.7739	1.0649	3.2472
C2	1.2149		1.4298	2.7532	2.7532	2.2798	2.1277
C3	2.6446	1.4298		1.8871	1.8871	3.7095	1.0856
Cl4	3.7739	2.7532	1.8871		3.0740	4.7428	2.4048
Cl5	3.7739	2.7532	1.8871	3.0740		4.7428	2.4048
H6	1.0649	2.2798	3.7095	4.7428	4.7428		4.2739
H7	3.2472	2.1277	1.0856	2.4048	2.4048	4.2739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.027	C2	C1	H6	179.472
C2	C3	Cl4	111.466	C2	C3	Cl5	111.466
C2	C3	H7	114.850	Cl4	C3	Cl5	109.075
Cl4	C3	H7	104.757	Cl5	C3	H7	104.757

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

using model chemistry: TPSSh/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	-0.353
2	C	0.310
3	C	-0.647
4	Cl	0.050
5	Cl	0.050
6	H	0.295
7	H	0.296

	x	y	z	Total
	-0.540	2.794	0.000	2.846
CHELPG
AIM
ESP

	x	y	z
x	6.050	-3.067	0.000
y	-3.067	7.524	0.000
z	0.000	0.000	7.576

<r²>	201.164
(<r²>)^1/2	14.183

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

using model chemistry: TPSSh/6-31G

States and conformations

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