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	hartrees
Energy at 0K	-1035.757658
Energy at 298.15K	-1035.758917
HF Energy	-1035.757658
Nuclear repulsion energy	239.696985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3326	65.73
2	A'	3178	3026	0.97
3	A'	2271	2163	14.60
4	A'	1295	1233	31.18
5	A'	1020	971	56.94
6	A'	727	692	44.15
7	A'	681	649	34.25
8	A'	472	450	6.03
9	A'	280	267	0.40
10	A'	219	209	3.27
11	A"	1247	1188	22.62
12	A"	784	747	201.98
13	A"	706	673	24.04
14	A"	478	455	0.45
15	A"	159	152	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.649	2.000	0.000
C2	-0.735	1.215	0.000
C3	0.386	0.295	0.000
Cl4	0.386	-0.723	1.477
Cl5	0.386	-0.723	-1.477
H6	-2.464	2.689	0.000
H7	1.333	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2045	2.6546	3.7064	3.7064	1.0672	3.2025
C2	1.2045		1.4503	2.6825	2.6825	2.2716	2.1034
C3	2.6546	1.4503		1.7943	1.7943	3.7218	1.0889
Cl4	3.7064	2.6825	1.7943		2.9550	4.6845	2.3451
Cl5	3.7064	2.6825	1.7943	2.9550		4.6845	2.3451
H6	1.0672	2.2716	3.7218	4.6845	4.6845		4.2266
H7	3.2025	2.1034	1.0889	2.3451	2.3451	4.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.711	C2	C1	H6	179.547
C2	C3	Cl4	111.093	C2	C3	Cl5	111.093
C2	C3	H7	111.066	Cl4	C3	Cl5	110.862
Cl4	C3	H7	106.259	Cl5	C3	H7	106.259

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

using model chemistry: wB97X-D/6-31+G**

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	0.022
2	C	-0.211
3	C	-0.310
4	Cl	-0.016
5	Cl	-0.016
6	H	0.258
7	H	0.274

	x	y	z	Total
	-0.257	2.003	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	7.789	-2.452	0.000
y	-2.452	8.663	0.000
z	0.000	0.000	8.322

<r²>	192.265
(<r²>)^1/2	13.866

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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