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	hartrees
Energy at 0K	-46.897631
Energy at 298.15K	-46.899070
HF Energy	-46.897631
Nuclear repulsion energy	72.103202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3293	65.37
2	A'	3396	3050	3.44
3	A'	2422	2175	15.72
4	A'	1399	1256	58.84
5	A'	1065	957	60.23
6	A'	816	733	70.88
7	A'	767	688	16.28
8	A'	487	438	6.29
9	A'	294	264	0.54
10	A'	215	194	3.79
11	A"	1360	1222	45.00
12	A"	876	787	232.28
13	A"	820	736	14.28
14	A"	500	449	1.91
15	A"	159	142	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.689	2.001	0.000
C2	-0.755	1.216	0.000
C3	0.396	0.291	0.000
Cl4	0.396	-0.723	1.472
Cl5	0.396	-0.723	-1.472
H6	-2.507	2.678	0.000
H7	1.324	0.842	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2205	2.6967	3.7330	3.7330	1.0616	3.2286
C2	1.2205		1.4764	2.6927	2.6927	2.2820	2.1123
C3	2.6967	1.4764		1.7878	1.7878	3.7583	1.0794
Cl4	3.7330	2.6927	1.7878		2.9449	4.7075	2.3407
Cl5	3.7330	2.6927	1.7878	2.9449		4.7075	2.3407
H6	1.0616	2.2820	3.7583	4.7075	4.7075		4.2482
H7	3.2286	2.1123	1.0794	2.3407	2.3407	4.2482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.742	C2	C1	H6	179.590
C2	C3	Cl4	110.804	C2	C3	Cl5	110.804
C2	C3	H7	110.519	Cl4	C3	Cl5	110.898
Cl4	C3	H7	106.834	Cl5	C3	H7	106.834

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

using model chemistry: HF/CEP-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	-0.182
2	C	-0.359
3	C	0.146
4	Cl	-0.092
5	Cl	-0.092
6	H	0.363
7	H	0.216

	x	y	z	Total
	-0.213	2.012	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	6.263	-2.500	0.000
y	-2.500	7.168	0.000
z	0.000	0.000	7.095

<r²>	117.296
(<r²>)^1/2	10.830

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

using model chemistry: HF/CEP-31G*

States and conformations

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