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	hartrees
Energy at 0K	-1035.794945
Energy at 298.15K	-1035.795881
HF Energy	-1035.794945
Nuclear repulsion energy	235.082631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3408	65.82
2	A'	3049	3054	0.52
3	A'	2156	2159	24.28
4	A'	1205	1207	39.31
5	A'	981	983	62.50
6	A'	664	665	54.15
7	A'	624	625	9.31
8	A'	428	428	10.93
9	A'	251	251	0.11
10	A'	202	202	2.34
11	A"	1133	1135	16.88
12	A"	659	660	193.81
13	A"	627	628	18.80
14	A"	427	428	6.59
15	A"	149	149	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.656	2.034	0.000
C2	-0.734	1.232	0.000
C3	0.386	0.315	0.000
Cl4	0.386	-0.737	1.516
Cl5	0.386	-0.737	-1.516
H6	-2.477	2.734	0.000
H7	1.361	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2221	2.6692	3.7612	3.7612	1.0785	3.2485
C2	1.2221		1.4475	2.7257	2.7257	2.3005	2.1334
C3	2.6692	1.4475		1.8454	1.8454	3.7477	1.1028
Cl4	3.7612	2.7257	1.8454		3.0325	4.7476	2.3886
Cl5	3.7612	2.7257	1.8454	3.0325		4.7476	2.3886
H6	1.0785	2.3005	3.7477	4.7476	4.7476		4.2840
H7	3.2485	2.1334	1.1028	2.3886	2.3886	4.2840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.264	C2	C1	H6	179.421
C2	C3	Cl4	111.161	C2	C3	Cl5	111.161
C2	C3	H7	112.862	Cl4	C3	Cl5	110.495
Cl4	C3	H7	105.442	Cl5	C3	H7	105.442

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

using model chemistry: BLYP/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	-0.327
2	C	0.589
3	C	-0.258
4	Cl	-0.045
5	Cl	-0.045
6	H	-0.027
7	H	0.113

	x	y	z	Total
	-0.307	1.948	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	6.883	-3.038	0.000
y	-3.038	8.140	0.000
z	0.000	0.000	7.851

<r²>	198.211
(<r²>)^1/2	14.079

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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