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	hartrees
Energy at 0K	-1035.840457
Energy at 298.15K	-1035.841675
HF Energy	-1035.840457
Nuclear repulsion energy	239.817806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3327	70.64
2	A'	3179	3036	0.55
3	A'	2272	2170	14.88
4	A'	1289	1231	35.05
5	A'	1018	972	53.60
6	A'	722	690	53.95
7	A'	689	658	16.07
8	A'	465	444	6.55
9	A'	274	262	0.44
10	A'	206	196	3.98
11	A"	1236	1180	22.64
12	A"	774	739	202.24
13	A"	714	682	11.41
14	A"	466	445	0.59
15	A"	151	144	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.643	1.990	0.000
C2	-0.735	1.212	0.000
C3	0.385	0.300	0.000
Cl4	0.385	-0.721	1.481
Cl5	0.385	-0.721	-1.481
H6	-2.455	2.678	0.000
H7	1.329	0.835	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1958	2.6394	3.6953	3.6953	1.0641	3.1884
C2	1.1958		1.4439	2.6802	2.6802	2.2598	2.0980
C3	2.6394	1.4439		1.7989	1.7989	3.7035	1.0851
Cl4	3.6953	2.6802	1.7989		2.9612	4.6700	2.3464
Cl5	3.6953	2.6802	1.7989	2.9612		4.6700	2.3464
H6	1.0641	2.2598	3.7035	4.6700	4.6700		4.2088
H7	3.1884	2.0980	1.0851	2.3464	2.3464	4.2088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.561	C2	C1	H6	179.646
C2	C3	Cl4	111.016	C2	C3	Cl5	111.016
C2	C3	H7	111.322	Cl4	C3	Cl5	110.789
Cl4	C3	H7	106.250	Cl5	C3	H7	106.250

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

using model chemistry: wB97X-D/TZVP

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	-0.080
2	C	-0.048
3	C	-0.177
4	Cl	-0.052
5	Cl	-0.052
6	H	0.186
7	H	0.224

	x	y	z	Total
	-0.226	1.983	0.000	1.996
CHELPG
AIM
ESP

<r²>	191.846
(<r²>)^1/2	13.851

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

using model chemistry: wB97X-D/TZVP

States and conformations

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