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	hartrees
Energy at 0K	-1033.764892
Energy at 298.15K	-1033.766469
HF Energy	-1033.764892
Nuclear repulsion energy	241.753279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3293	68.98
2	A'	3316	3019	1.71
3	A'	2402	2187	9.68
4	A'	1404	1278	33.36
5	A'	1063	968	50.88
6	A'	835	760	40.50
7	A'	774	704	27.40
8	A'	506	461	5.48
9	A'	297	270	0.30
10	A'	240	218	3.49
11	A"	1347	1227	28.19
12	A"	850	774	182.04
13	A"	844	768	22.86
14	A"	523	476	1.14
15	A"	171	155	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	1.979	0.000
C2	-0.742	1.213	0.000
C3	0.385	0.294	0.000
Cl4	0.385	-0.718	1.463
Cl5	0.385	-0.718	-1.463
H6	-2.443	2.660	0.000
H7	1.315	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1786	2.6328	3.6752	3.6752	1.0542	3.1681
C2	1.1786		1.4543	2.6721	2.6721	2.2328	2.0919
C3	2.6328	1.4543		1.7788	1.7788	3.6869	1.0726
Cl4	3.6752	2.6721	1.7788		2.9256	4.6418	2.3235
Cl5	3.6752	2.6721	1.7788	2.9256		4.6418	2.3235
H6	1.0542	2.2328	3.6869	4.6418	4.6418		4.1793
H7	3.1681	2.0919	1.0726	2.3235	2.3235	4.1793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.663	C2	C1	H6	179.668
C2	C3	Cl4	111.077	C2	C3	Cl5	111.077
C2	C3	H7	110.848	Cl4	C3	Cl5	110.641
Cl4	C3	H7	106.503	Cl5	C3	H7	106.503

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.533
2	C	0.980
3	C	0.208
4	Cl	-0.247
5	Cl	-0.247
6	H	0.561
7	H	0.278

	x	y	z	Total
	-0.191	1.856	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	8.461	-2.018	0.000
y	-2.018	9.304	0.000
z	0.000	0.000	9.235

<r²>	189.761
(<r²>)^1/2	13.775

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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