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	hartrees
Energy at 0K	-1030.942619
Energy at 298.15K	-1030.943998
HF Energy	-1030.942619
Nuclear repulsion energy	239.063716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3317	65.14
2	A'	3197	3030	1.58
3	A'	2289	2169	22.77
4	A'	1335	1265	12.50
5	A'	1006	953	60.88
6	A'	794	752	37.66
7	A'	715	678	36.98
8	A'	483	457	6.48
9	A'	280	265	0.35
10	A'	231	219	4.34
11	A"	1255	1189	14.53
12	A"	812	769	11.98
13	A"	762	722	203.60
14	A"	503	477	0.27
15	A"	164	156	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.668	1.980	0.000
C2	-0.743	1.213	0.000
C3	0.391	0.315	0.000
Cl4	0.391	-0.722	1.482
Cl5	0.391	-0.722	-1.482
H6	-2.492	2.652	0.000
H7	1.332	0.861	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2009	2.6475	3.7059	3.7059	1.0631	3.2018
C2	1.2009		1.4467	2.6882	2.6882	2.2640	2.1054
C3	2.6475	1.4467		1.8084	1.8084	3.7106	1.0884
Cl4	3.7059	2.6882	1.8084		2.9631	4.6782	2.3638
Cl5	3.7059	2.6882	1.8084	2.9631		4.6782	2.3638
H6	1.0631	2.2640	3.7106	4.6782	4.6782		4.2225
H7	3.2018	2.1054	1.0884	2.3638	2.3638	4.2225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.685	C2	C1	H6	179.489
C2	C3	Cl4	110.856	C2	C3	Cl5	110.856
C2	C3	H7	111.514	Cl4	C3	Cl5	110.019
Cl4	C3	H7	106.717	Cl5	C3	H7	106.717

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	-0.350
2	C	0.175
3	C	-0.573
4	Cl	0.046
5	Cl	0.046
6	H	0.313
7	H	0.344

	x	y	z	Total
	-0.290	2.157	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	5.905	-2.544	0.000
y	-2.544	6.739	0.000
z	0.000	0.000	6.660

<r²>	192.658
(<r²>)^1/2	13.880

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)