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	hartrees
Energy at 0K	-1035.407507
Energy at 298.15K	-1035.408734
HF Energy	-1035.407507
Nuclear repulsion energy	239.866035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3368	75.70
2	A'	3152	3031	0.50
3	A'	2261	2174	17.95
4	A'	1259	1210	37.68
5	A'	1030	990	51.52
6	A'	718	691	51.19
7	A'	692	665	10.99
8	A'	467	449	6.63
9	A'	275	265	0.30
10	A'	214	206	3.16
11	A"	1197	1151	16.80
12	A"	762	733	195.79
13	A"	702	675	11.19
14	A"	471	453	0.00
15	A"	153	148	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.644	2.007	0.000
C2	-0.735	1.208	0.000
C3	0.385	0.296	0.000
Cl4	0.385	-0.724	1.474
Cl5	0.385	-0.724	-1.474
H6	-2.461	2.703	0.000
H7	1.341	0.833	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2098	2.6538	3.7074	3.7074	1.0731	3.2073
C2	1.2098		1.4444	2.6760	2.6760	2.2828	2.1096
C3	2.6538	1.4444		1.7928	1.7928	3.7269	1.0966
Cl4	3.7074	2.6760	1.7928		2.9488	4.6917	2.3478
Cl5	3.7074	2.6760	1.7928	2.9488		4.6917	2.3478
H6	1.0731	2.2828	3.7269	4.6917	4.6917		4.2365
H7	3.2073	2.1096	1.0966	2.3478	2.3478	4.2365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.879	C2	C1	H6	179.159
C2	C3	Cl4	111.053	C2	C3	Cl5	111.053
C2	C3	H7	111.504	Cl4	C3	Cl5	110.659
Cl4	C3	H7	106.182	Cl5	C3	H7	106.182

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.324
2	C	0.514
3	C	-0.323
4	Cl	-0.025
5	Cl	-0.025
6	H	0.028
7	H	0.154

	x	y	z	Total
	-0.239	1.886	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	6.541	-2.701	0.000
y	-2.701	7.598	0.000
z	0.000	0.000	7.299

<r²>	191.594
(<r²>)^1/2	13.842

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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