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	hartrees
Energy at 0K	-1035.325252
Energy at 298.15K	-1035.326256
HF Energy	-1035.325252
Nuclear repulsion energy	237.361482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3396	71.20
2	A'	3052	3034	0.43
3	A'	2172	2160	20.25
4	A'	1203	1196	38.84
5	A'	997	991	55.78
6	A'	679	675	48.38
7	A'	632	628	14.60
8	A'	441	438	8.97
9	A'	259	258	0.21
10	A'	203	201	2.69
11	A"	1137	1131	14.36
12	A"	689	685	214.28
13	A"	638	635	1.21
14	A"	439	437	1.78
15	A"	148	147	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.657	2.019	0.000
C2	-0.734	1.217	0.000
C3	0.387	0.305	0.000
Cl4	0.387	-0.729	1.495
Cl5	0.387	-0.729	-1.495
H6	-2.480	2.717	0.000
H7	1.357	0.834	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2222	2.6668	3.7366	3.7366	1.0797	3.2382
C2	1.2222		1.4449	2.6982	2.6982	2.3019	2.1257
C3	2.6668	1.4449		1.8181	1.8181	3.7465	1.1052
Cl4	3.7366	2.6982	1.8181		2.9907	4.7256	2.3709
Cl5	3.7366	2.6982	1.8181	2.9907		4.7256	2.3709
H6	1.0797	2.3019	3.7465	4.7256	4.7256		4.2742
H7	3.2382	2.1257	1.1052	2.3709	2.3709	4.2742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.183	C2	C1	H6	179.346
C2	C3	Cl4	111.050	C2	C3	Cl5	111.050
C2	C3	H7	112.251	Cl4	C3	Cl5	110.667
Cl4	C3	H7	105.796	Cl5	C3	H7	105.796

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

using model chemistry: PBEPBEultrafine/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	-0.330
2	C	0.569
3	C	-0.331
4	Cl	-0.025
5	Cl	-0.025
6	H	0.001
7	H	0.141

	x	y	z	Total
	-0.279	1.877	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	6.858	-2.969	0.000
y	-2.969	8.004	0.000
z	0.000	0.000	7.680

<r²>	194.926
(<r²>)^1/2	13.962

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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