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	hartrees
Energy at 0K	-1035.459164
Energy at 298.15K	-1035.460207
HF Energy	-1035.224047
Nuclear repulsion energy	238.332196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3489	68.39
2	A'	3165	3165	1.18
3	A'	2184	2184	17.88
4	A'	1257	1257	33.73
5	A'	1011	1011	52.53
6	A'	700	700	39.25
7	A'	623	623	25.69
8	A'	448	448	5.42
9	A'	268	268	0.31
10	A'	192	192	2.46
11	A"	1207	1207	18.44
12	A"	733	733	186.24
13	A"	632	632	12.99
14	A"	442	442	0.02
15	A"	141	141	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.677	1.995	0.000
C2	-0.739	1.218	0.000
C3	0.391	0.308	0.000
Cl4	0.391	-0.725	1.484
Cl5	0.391	-0.725	-1.484
H6	-2.503	2.676	0.000
H7	1.347	0.838	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2185	2.6690	3.7256	3.7256	1.0704	3.2376
C2	1.2185		1.4506	2.6933	2.6933	2.2889	2.1199
C3	2.6690	1.4506		1.8085	1.8085	3.7394	1.0923
Cl4	3.7256	2.6933	1.8085		2.9689	4.7060	2.3576
Cl5	3.7256	2.6933	1.8085	2.9689		4.7060	2.3576
H6	1.0704	2.2889	3.7394	4.7060	4.7060		4.2661
H7	3.2376	2.1199	1.0923	2.3576	2.3576	4.2661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.150	C2	C1	H6	179.821
C2	C3	Cl4	110.980	C2	C3	Cl5	110.980
C2	C3	H7	112.187	Cl4	C3	Cl5	110.327
Cl4	C3	H7	106.077	Cl5	C3	H7	106.077

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

using model chemistry: B2PLYP/aug-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	0.810
2	C	0.205
3	C	-0.558
4	Cl	0.041
5	Cl	0.041
6	H	-0.551
7	H	0.012

	x	y	z	Total
	-0.296	1.867	0.000	1.890
CHELPG
AIM
ESP

	x	y	z
x	9.021	-2.393	0.000
y	-2.393	9.918	0.000
z	0.000	0.000	9.808

<r²>	194.308
(<r²>)^1/2	13.939

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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