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	hartrees
Energy at 0K	-1030.715945
Energy at 298.15K	-1030.717277
HF Energy	-1030.715945
Nuclear repulsion energy	235.401389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3500	65.06
2	A'	3240	3240	1.99
3	A'	2292	2292	38.20
4	A'	1314	1314	20.02
5	A'	1033	1033	73.64
6	A'	807	807	35.51
7	A'	689	689	48.21
8	A'	470	470	8.05
9	A'	264	264	0.37
10	A'	226	226	5.03
11	A"	1199	1199	21.03
12	A"	821	821	7.79
13	A"	751	751	223.87
14	A"	493	493	0.11
15	A"	162	162	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.674	1.985	0.000
C2	-0.745	1.223	0.000
C3	0.392	0.354	0.000
Cl4	0.392	-0.732	1.515
Cl5	0.392	-0.732	-1.515
H6	-2.506	2.647	0.000
H7	1.342	0.879	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2011	2.6320	3.7347	3.7347	1.0632	3.2129
C2	1.2011		1.4313	2.7230	2.7230	2.2643	2.1159
C3	2.6320	1.4313		1.8647	1.8647	3.6952	1.0854
Cl4	3.7347	2.7230	1.8647		3.0305	4.7027	2.4074
Cl5	3.7347	2.7230	1.8647	3.0305		4.7027	2.4074
H6	1.0632	2.2643	3.6952	4.7027	4.7027		4.2351
H7	3.2129	2.1159	1.0854	2.4074	2.4074	4.2351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.043	C2	C1	H6	179.205
C2	C3	Cl4	110.721	C2	C3	Cl5	110.721
C2	C3	H7	113.727	Cl4	C3	Cl5	108.697
Cl4	C3	H7	106.359	Cl5	C3	H7	106.359

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

using model chemistry: wB97X-D/3-21G

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	-0.331
2	C	0.235
3	C	-0.756
4	Cl	0.087
5	Cl	0.087
6	H	0.318
7	H	0.360

	x	y	z	Total
	-0.443	2.662	0.000	2.699
CHELPG
AIM
ESP

	x	y	z
x	5.447	-2.712	0.000
y	-2.712	6.649	0.000
z	0.000	0.000	6.856

<r²>	197.605
(<r²>)^1/2	14.057

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

using model chemistry: wB97X-D/3-21G

States and conformations

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