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	hartrees
Energy at 0K	-1032.858656
Energy at 298.15K	-1032.859684
HF Energy	-1032.858656
Nuclear repulsion energy	240.429208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3352	87.38
2	A'	3049	3004	2.01
3	A'	2200	2167	15.78
4	A'	1215	1197	32.30
5	A'	1019	1004	49.21
6	A'	698	687	38.00
7	A'	600	591	43.10
8	A'	454	448	7.96
9	A'	266	262	0.45
10	A'	207	204	3.24
11	A"	1171	1154	13.38
12	A"	724	713	215.40
13	A"	606	597	26.46
14	A"	450	444	0.09
15	A"	150	148	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	1.989	0.000
C2	-0.723	1.200	0.000
C3	0.384	0.295	0.000
Cl4	0.384	-0.718	1.475
Cl5	0.384	-0.718	-1.475
H6	-2.474	2.679	0.000
H7	1.347	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2146	2.6442	3.6913	3.6913	1.0770	3.2102
C2	1.2146		1.4297	2.6607	2.6607	2.2916	2.1031
C3	2.6442	1.4297		1.7892	1.7892	3.7212	1.1019
Cl4	3.6913	2.6607	1.7892		2.9494	4.6775	2.3450
Cl5	3.6913	2.6607	1.7892	2.9494		4.6775	2.3450
H6	1.0770	2.2916	3.7212	4.6775	4.6775		4.2448
H7	3.2102	2.1031	1.1019	2.3450	2.3450	4.2448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.745	C2	C1	H6	179.287
C2	C3	Cl4	111.004	C2	C3	Cl5	111.004
C2	C3	H7	111.699	Cl4	C3	Cl5	111.019
Cl4	C3	H7	105.950	Cl5	C3	H7	105.950

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

using model chemistry: SVWN/6-31+G**

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	-0.297
2	C	0.093
3	C	-0.398
4	Cl	0.028
5	Cl	0.028
6	H	0.247
7	H	0.299

	x	y	z	Total
	-0.291	1.953	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	8.368	-2.765	0.000
y	-2.765	9.309	0.000
z	0.000	0.000	8.868

<r²>	191.181
(<r²>)^1/2	13.827

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

using model chemistry: SVWN/6-31+G**

States and conformations

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