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	hartrees
Energy at 0K	-1035.811612
Energy at 298.15K	-1035.812786
HF Energy	-1035.811612
Nuclear repulsion energy	239.475888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3345	64.87
2	A'	3170	3034	1.61
3	A'	2268	2171	13.76
4	A'	1264	1210	32.63
5	A'	1019	975	50.44
6	A'	715	684	37.60
7	A'	658	630	27.86
8	A'	463	444	5.58
9	A'	274	262	0.35
10	A'	203	194	2.84
11	A"	1207	1156	18.24
12	A"	770	737	180.11
13	A"	684	655	17.16
14	A"	458	439	0.20
15	A"	149	143	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.676	1.976	0.000
C2	-0.740	1.213	0.000
C3	0.391	0.305	0.000
Cl4	0.391	-0.720	1.477
Cl5	0.391	-0.720	-1.477
H6	-2.502	2.657	0.000
H7	1.342	0.844	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2069	2.6578	3.7042	3.7042	1.0705	3.2228
C2	1.2069		1.4509	2.6832	2.6832	2.2774	2.1146
C3	2.6578	1.4509		1.7980	1.7980	3.7283	1.0926
Cl4	3.7042	2.6832	1.7980		2.9546	4.6855	2.3519
Cl5	3.7042	2.6832	1.7980	2.9546		4.6855	2.3519
H6	1.0705	2.2774	3.7283	4.6855	4.6855		4.2495
H7	3.2228	2.1146	1.0926	2.3519	2.3519	4.2495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.565	C2	C1	H6	179.650
C2	C3	Cl4	110.901	C2	C3	Cl5	110.901
C2	C3	H7	111.700	Cl4	C3	Cl5	110.492
Cl4	C3	H7	106.332	Cl5	C3	H7	106.332

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.660
2	C	0.307
3	C	-0.670
4	Cl	0.061
5	Cl	0.061
6	H	-0.481
7	H	0.061

	x	y	z	Total
	-0.271	1.858	0.000	1.878
CHELPG
AIM
ESP

	x	y	z
x	9.002	-2.325	0.000
y	-2.325	9.804	0.000
z	0.000	0.000	9.683

<r²>	192.295
(<r²>)^1/2	13.867

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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