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	hartrees
Energy at 0K	-1035.383134
Energy at 298.15K	-1035.384159
HF Energy	-1035.383134
Nuclear repulsion energy	239.156915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3394	67.11
2	A'	3043	3043	1.43
3	A'	2161	2161	12.79
4	A'	1219	1219	30.42
5	A'	988	988	50.94
6	A'	681	681	44.31
7	A'	645	645	21.41
8	A'	444	444	7.01
9	A'	259	259	0.24
10	A'	201	201	2.89
11	A"	1158	1158	13.61
12	A"	688	688	203.22
13	A"	649	649	4.04
14	A"	443	443	0.95
15	A"	147	147	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	2.001	0.000
C2	-0.730	1.212	0.000
C3	0.384	0.301	0.000
Cl4	0.384	-0.724	1.484
Cl5	0.384	-0.724	-1.484
H6	-2.462	2.695	0.000
H7	1.345	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2094	2.6487	3.7084	3.7084	1.0707	3.2146
C2	1.2094		1.4395	2.6817	2.6817	2.2801	2.1110
C3	2.6487	1.4395		1.8033	1.8033	3.7194	1.0949
Cl4	3.7084	2.6817	1.8033		2.9678	4.6895	2.3506
Cl5	3.7084	2.6817	1.8033	2.9678		4.6895	2.3506
H6	1.0707	2.2801	3.7194	4.6895	4.6895		4.2417
H7	3.2146	2.1110	1.0949	2.3506	2.3506	4.2417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.558	C2	C1	H6	179.645
C2	C3	Cl4	111.086	C2	C3	Cl5	111.086
C2	C3	H7	112.092	Cl4	C3	Cl5	110.752
Cl4	C3	H7	105.794	Cl5	C3	H7	105.794

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.026
2	C	0.481
3	C	-0.531
4	Cl	-0.195
5	Cl	-0.195
6	H	0.204
7	H	0.209

	x	y	z	Total
	-0.283	1.775	0.000	1.798
CHELPG
AIM
ESP

	x	y	z
x	9.405	-2.645	0.000
y	-2.645	10.484	0.000
z	0.000	0.000	10.202

<r²>	192.977
(<r²>)^1/2	13.892

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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