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	hartrees
Energy at 0K	-1035.951730
Energy at 298.15K	-1035.952902
HF Energy	-1035.951730
Nuclear repulsion energy	239.198947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3354	68.47
2	A'	3137	3035	1.46
3	A'	2229	2156	13.73
4	A'	1272	1231	30.94
5	A'	1005	973	52.52
6	A'	704	681	58.56
7	A'	689	667	6.80
8	A'	456	441	7.26
9	A'	265	256	0.25
10	A'	213	206	3.09
11	A"	1210	1171	17.28
12	A"	712	689	183.35
13	A"	700	678	20.40
14	A"	459	444	0.71
15	A"	154	149	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.641	1.995	0.000
C2	-0.730	1.217	0.000
C3	0.384	0.306	0.000
Cl4	0.384	-0.724	1.486
Cl5	0.384	-0.724	-1.486
H6	-2.452	2.680	0.000
H7	1.335	0.824	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1975	2.6362	3.7013	3.7013	1.0618	3.1983
C2	1.1975		1.4388	2.6865	2.6865	2.2593	2.1028
C3	2.6362	1.4388		1.8084	1.8084	3.6980	1.0833
Cl4	3.7013	2.6865	1.8084		2.9723	4.6730	2.3474
Cl5	3.7013	2.6865	1.8084	2.9723		4.6730	2.3474
H6	1.0618	2.2593	3.6980	4.6730	4.6730		4.2178
H7	3.1983	2.1028	1.0833	2.3474	2.3474	4.2178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.755	C2	C1	H6	179.687
C2	C3	Cl4	111.136	C2	C3	Cl5	111.136
C2	C3	H7	112.204	Cl4	C3	Cl5	110.532
Cl4	C3	H7	105.794	Cl5	C3	H7	105.794

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-1.287
2	C	0.824
3	C	0.204
4	Cl	-0.206
5	Cl	-0.206
6	H	0.474
7	H	0.197

	x	y	z	Total
	-0.276	1.850	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	9.216	-2.434	0.000
y	-2.434	10.242	0.000
z	0.000	0.000	10.083

<r²>	192.932
(<r²>)^1/2	13.890

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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