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	hartrees
Energy at 0K	-1035.357810
Energy at 298.15K	-1035.358712
HF Energy	-1035.357810
Nuclear repulsion energy	237.899284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3364	50.85
2	A'	3067	3035	1.32
3	A'	2168	2145	24.03
4	A'	1238	1225	38.48
5	A'	998	988	61.69
6	A'	676	669	51.65
7	A'	598	592	21.10
8	A'	428	423	9.29
9	A'	263	260	0.38
10	A'	194	192	2.91
11	A"	1195	1182	18.42
12	A"	675	668	254.15
13	A"	598	591	0.08
14	A"	418	414	1.35
15	A"	142	141	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.626	2.031	0.000
C2	-0.731	1.214	0.000
C3	0.381	0.302	0.000
Cl4	0.381	-0.730	1.495
Cl5	0.381	-0.730	-1.495
H6	-2.441	2.729	0.000
H7	1.344	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2118	2.6491	3.7270	3.7270	1.0725	3.2057
C2	1.2118		1.4382	2.6934	2.6934	2.2840	2.1113
C3	2.6491	1.4382		1.8173	1.8173	3.7216	1.0955
Cl4	3.7270	2.6934	1.8173		2.9908	4.7078	2.3625
Cl5	3.7270	2.6934	1.8173	2.9908		4.7078	2.3625
H6	1.0725	2.2840	3.7216	4.7078	4.7078		4.2367
H7	3.2057	2.1113	1.0955	2.3625	2.3625	4.2367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.955	C2	C1	H6	178.178
C2	C3	Cl4	111.117	C2	C3	Cl5	111.117
C2	C3	H7	112.170	Cl4	C3	Cl5	110.748
Cl4	C3	H7	105.722	Cl5	C3	H7	105.722

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

using model chemistry: PBEPBE/6-311G*

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	-0.248
2	C	0.283
3	C	-0.660
4	Cl	0.019
5	Cl	0.019
6	H	0.249
7	H	0.337

	x	y	z	Total
	-0.345	2.129	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	6.779	-2.975	0.000
y	-2.975	8.316	0.000
z	0.000	0.000	8.222

<r²>	194.860
(<r²>)^1/2	13.959

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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