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	hartrees
Energy at 0K	-1023.881822
Energy at 298.15K	-1023.882850
HF Energy	-1023.802372
Nuclear repulsion energy	233.842528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3704	140.68
2	A'	3394	3394	2.76
3	A'	2337	2337	81.49
4	A'	1350	1350	37.98
5	A'	1053	1053	64.56
6	A'	769	769	33.58
7	A'	753	753	2.49
8	A'	482	482	4.65
9	A'	266	266	1.10
10	A'	213	213	3.80
11	A"	1289	1289	21.89
12	A"	894	894	98.54
13	A"	768	768	10.54
14	A"	488	488	0.57
15	A"	151	151	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.703	2.006	0.000
C2	-0.760	1.247	0.000
C3	0.399	0.320	0.000
Cl4	0.399	-0.735	1.521
Cl5	0.399	-0.735	-1.521
H6	-2.543	2.687	0.000
H7	1.369	0.865	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2108	2.6941	3.7743	3.7743	1.0815	3.2764
C2	1.2108		1.4833	2.7538	2.7538	2.2923	2.1625
C3	2.6941	1.4833		1.8515	1.8515	3.7755	1.1124
Cl4	3.7743	2.7538	1.8515		3.0422	4.7623	2.4115
Cl5	3.7743	2.7538	1.8515	3.0422		4.7623	2.4115
H6	1.0815	2.2923	3.7755	4.7623	4.7623		4.3150
H7	3.2764	2.1625	1.1124	2.4115	2.4115	4.3150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.762	C2	C1	H6	179.842
C2	C3	Cl4	110.851	C2	C3	Cl5	110.851
C2	C3	H7	112.044	Cl4	C3	Cl5	110.485
Cl4	C3	H7	106.211	Cl5	C3	H7	106.211

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

using model chemistry: B2PLYP/STO-3G

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	-0.079
2	C	-0.022
3	C	0.018
4	Cl	-0.097
5	Cl	-0.097
6	H	0.132
7	H	0.145

	x	y	z	Total
	-0.301	2.387	0.000	2.406
CHELPG
AIM
ESP

	x	y	z
x	3.105	-1.880	0.000
y	-1.880	3.831	0.000
z	0.000	0.000	4.021

<r²>	198.767
(<r²>)^1/2	14.098

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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