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	hartrees
Energy at 0K	-1033.778748
Energy at 298.15K	-1033.780324
HF Energy	-1033.778748
Nuclear repulsion energy	242.004058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3283	68.35
2	A'	3313	3010	1.68
3	A'	2402	2182	9.11
4	A'	1404	1276	32.70
5	A'	1063	966	50.13
6	A'	835	758	40.12
7	A'	775	704	27.25
8	A'	508	461	5.38
9	A'	298	271	0.30
10	A'	240	218	3.45
11	A"	1349	1226	27.96
12	A"	854	776	170.46
13	A"	843	766	32.41
14	A"	524	476	1.24
15	A"	171	155	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.636	1.979	0.000
C2	-0.742	1.213	0.000
C3	0.385	0.292	0.000
Cl4	0.385	-0.717	1.461
Cl5	0.385	-0.717	-1.461
H6	-2.440	2.660	0.000
H7	1.313	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1777	2.6321	3.6727	3.6727	1.0542	3.1656
C2	1.1777		1.4546	2.6700	2.6700	2.2319	2.0905
C3	2.6321	1.4546		1.7759	1.7759	3.6863	1.0724
Cl4	3.6727	2.6700	1.7759		2.9216	4.6395	2.3210
Cl5	3.6727	2.6700	1.7759	2.9216		4.6395	2.3210
H6	1.0542	2.2319	3.6863	4.6395	4.6395		4.1768
H7	3.1656	2.0905	1.0724	2.3210	2.3210	4.1768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.668	C2	C1	H6	179.653
C2	C3	Cl4	111.091	C2	C3	Cl5	111.091
C2	C3	H7	110.726	Cl4	C3	Cl5	110.691
Cl4	C3	H7	106.525	Cl5	C3	H7	106.525

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.633
2	C	0.085
3	C	0.036
4	Cl	-0.203
5	Cl	-0.203
6	H	0.496
7	H	0.422

	x	y	z	Total
	-0.183	1.832	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	8.483	-2.010	0.000
y	-2.010	9.321	0.000
z	0.000	0.000	9.242

<r²>	189.436
(<r²>)^1/2	13.764

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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