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	hartrees
Energy at 0K	-1035.858634
Energy at 298.15K	-1035.859924
HF Energy	-1035.858634
Nuclear repulsion energy	240.979814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3322	67.66
2	A'	3168	3026	1.10
3	A'	2265	2163	10.49
4	A'	1294	1236	27.57
5	A'	1016	971	48.85
6	A'	726	693	49.27
7	A'	717	685	15.33
8	A'	474	453	5.93
9	A'	276	264	0.34
10	A'	218	209	3.36
11	A"	1226	1171	17.11
12	A"	780	745	171.07
13	A"	741	708	22.66
14	A"	480	459	0.38
15	A"	159	152	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	1.982	0.000
C2	-0.737	1.208	0.000
C3	0.386	0.296	0.000
Cl4	0.386	-0.718	1.469
Cl5	0.386	-0.718	-1.469
H6	-2.461	2.667	0.000
H7	1.329	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1950	2.6411	3.6852	3.6852	1.0634	3.1899
C2	1.1950		1.4463	2.6696	2.6696	2.2584	2.0992
C3	2.6411	1.4463		1.7848	1.7848	3.7045	1.0848
Cl4	3.6852	2.6696	1.7848		2.9375	4.6601	2.3346
Cl5	3.6852	2.6696	1.7848	2.9375		4.6601	2.3346
H6	1.0634	2.2584	3.7045	4.6601	4.6601		4.2099
H7	3.1899	2.0992	1.0848	2.3346	2.3346	4.2099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.696	C2	C1	H6	179.668
C2	C3	Cl4	110.992	C2	C3	Cl5	110.992
C2	C3	H7	111.267	Cl4	C3	Cl5	110.760
Cl4	C3	H7	106.320	Cl5	C3	H7	106.320

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.157
2	C	-0.408
3	C	-0.002
4	Cl	-0.072
5	Cl	-0.072
6	H	0.244
7	H	0.152

	x	y	z	Total
	-0.180	1.749	0.000	1.758
CHELPG
AIM
ESP

	x	y	z
x	7.835	-2.380	0.000
y	-2.380	8.775	0.000
z	0.000	0.000	8.588

<r²>	190.208
(<r²>)^1/2	13.792

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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