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	hartrees
Energy at 0K	-47.937229
Energy at 298.15K	-47.938509
HF Energy	-47.937229
Nuclear repulsion energy	72.020020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3470	43.15
2	A'	3168	3168	1.64
3	A'	2225	2225	20.74
4	A'	1290	1290	39.32
5	A'	1001	1001	62.15
6	A'	731	731	43.89
7	A'	692	692	43.38
8	A'	471	471	6.96
9	A'	278	278	0.33
10	A'	222	222	3.14
11	A"	1250	1250	27.74
12	A"	800	800	203.18
13	A"	718	718	34.93
14	A"	478	478	0.48
15	A"	165	165	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.669	1.993	0.000
C2	-0.747	1.215	0.000
C3	0.391	0.302	0.000
Cl4	0.391	-0.723	1.487
Cl5	0.391	-0.723	-1.487
H6	-2.491	2.675	0.000
H7	1.335	0.844	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2057	2.6655	3.7190	3.7190	1.0684	3.2159
C2	1.2057		1.4601	2.6953	2.6953	2.2741	2.1151
C3	2.6655	1.4601		1.8056	1.8056	3.7340	1.0884
Cl4	3.7190	2.6953	1.8056		2.9736	4.6975	2.3573
Cl5	3.7190	2.6953	1.8056	2.9736		4.6975	2.3573
H6	1.0684	2.2741	3.7340	4.6975	4.6975		4.2416
H7	3.2159	2.1151	1.0884	2.3573	2.3573	4.2416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.587	C2	C1	H6	179.525
C2	C3	Cl4	110.800	C2	C3	Cl5	110.800
C2	C3	H7	111.353	Cl4	C3	Cl5	110.857
Cl4	C3	H7	106.433	Cl5	C3	H7	106.433

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.958
2	C	0.623
3	C	-0.224
4	Cl	-0.053
5	Cl	-0.053
6	H	0.393
7	H	0.273

	x	y	z	Total
	-0.267	1.991	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	7.259	-2.698	0.000
y	-2.698	8.122	0.000
z	0.000	0.000	7.891

<r²>	116.837
(<r²>)^1/2	10.809

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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