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	hartrees
Energy at 0K	-1035.474415
Energy at 298.15K	-1035.475560
HF Energy	-1035.243871
Nuclear repulsion energy	239.416535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3492	64.74
2	A'	3168	3168	0.90
3	A'	2195	2195	22.84
4	A'	1289	1289	40.13
5	A'	1017	1017	54.90
6	A'	716	716	56.10
7	A'	674	674	8.82
8	A'	448	448	5.75
9	A'	278	278	0.42
10	A'	204	204	3.28
11	A"	1257	1257	24.65
12	A"	746	746	226.17
13	A"	681	681	0.50
14	A"	443	443	0.13
15	A"	145	145	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.628	2.021	0.000
C2	-0.736	1.210	0.000
C3	0.382	0.297	0.000
Cl4	0.382	-0.727	1.481
Cl5	0.382	-0.727	-1.481
H6	-2.434	2.714	0.000
H7	1.328	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2060	2.6490	3.7131	3.7131	1.0627	3.1878
C2	1.2060		1.4439	2.6821	2.6821	2.2685	2.0991
C3	2.6490	1.4439		1.8001	1.8001	3.7117	1.0851
Cl4	3.7131	2.6821	1.8001		2.9619	4.6866	2.3467
Cl5	3.7131	2.6821	1.8001	2.9619		4.6866	2.3467
H6	1.0627	2.2685	3.7117	4.6866	4.6866		4.2081
H7	3.1878	2.0991	1.0851	2.3467	2.3467	4.2081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.934	C2	C1	H6	178.395
C2	C3	Cl4	111.068	C2	C3	Cl5	111.068
C2	C3	H7	111.407	Cl4	C3	Cl5	110.717
Cl4	C3	H7	106.186	Cl5	C3	H7	106.186

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

using model chemistry: B2PLYP/6-311G**

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	-0.099
2	C	0.143
3	C	-0.410
4	Cl	-0.000
5	Cl	-0.000
6	H	0.131
7	H	0.236

	x	y	z	Total
	-0.266	2.041	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	6.395	-2.617	0.000
y	-2.617	7.757	0.000
z	0.000	0.000	7.765

<r²>	193.056
(<r²>)^1/2	13.894

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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