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	hartrees
Energy at 0K	-1035.874825
Energy at 298.15K	-1035.875788
HF Energy	-1035.874825
Nuclear repulsion energy	236.438741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3383	63.99
2	A'	3063	3053	1.03
3	A'	2151	2144	16.82
4	A'	1225	1221	32.32
5	A'	977	973	58.68
6	A'	664	662	58.71
7	A'	641	639	9.68
8	A'	430	428	9.85
9	A'	249	248	0.22
10	A'	203	202	2.83
11	A"	1158	1154	16.15
12	A"	659	657	119.71
13	A"	632	630	91.99
14	A"	427	425	6.39
15	A"	149	149	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	2.015	0.000
C2	-0.730	1.228	0.000
C3	0.384	0.317	0.000
Cl4	0.384	-0.732	1.510
Cl5	0.384	-0.732	-1.510
H6	-2.460	2.705	0.000
H7	1.349	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2082	2.6470	3.7344	3.7344	1.0671	3.2240
C2	1.2082		1.4389	2.7128	2.7128	2.2754	2.1177
C3	2.6470	1.4389		1.8381	1.8381	3.7141	1.0892
Cl4	3.7344	2.7128	1.8381		3.0195	4.7098	2.3717
Cl5	3.7344	2.7128	1.8381	3.0195		4.7098	2.3717
H6	1.0671	2.2754	3.7141	4.7098	4.7098		4.2489
H7	3.2240	2.1177	1.0892	2.3717	2.3717	4.2489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.653	C2	C1	H6	179.722
C2	C3	Cl4	111.171	C2	C3	Cl5	111.171
C2	C3	H7	113.059	Cl4	C3	Cl5	110.444
Cl4	C3	H7	105.353	Cl5	C3	H7	105.353

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-1.224
2	C	0.779
3	C	0.220
4	Cl	-0.203
5	Cl	-0.203
6	H	0.456
7	H	0.174

	x	y	z	Total
	-0.340	1.925	0.000	1.954
CHELPG
AIM
ESP

	x	y	z
x	9.694	-2.701	0.000
y	-2.701	10.891	0.000
z	0.000	0.000	10.719

<r²>	196.896
(<r²>)^1/2	14.032

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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