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	hartrees
Energy at 0K	-1035.289281
Energy at 298.15K	-1035.290252
HF Energy	-1035.289281
Nuclear repulsion energy	238.568019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3396	67.14
2	A'	3059	3028	0.49
3	A'	2175	2153	23.79
4	A'	1214	1201	34.48
5	A'	994	984	54.21
6	A'	684	677	41.30
7	A'	602	595	24.52
8	A'	443	438	8.20
9	A'	257	254	0.16
10	A'	201	199	2.28
11	A"	1156	1144	17.06
12	A"	696	688	201.87
13	A"	611	605	9.13
14	A"	441	437	2.31
15	A"	148	147	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.657	1.998	0.000
C2	-0.733	1.213	0.000
C3	0.386	0.306	0.000
Cl4	0.386	-0.724	1.488
Cl5	0.386	-0.724	-1.488
H6	-2.477	2.686	0.000
H7	1.353	0.827	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2129	2.6529	3.7147	3.7147	1.0709	3.2292
C2	1.2129		1.4402	2.6865	2.6865	2.2838	2.1206
C3	2.6529	1.4402		1.8098	1.8098	3.7238	1.0975
Cl4	3.7147	2.6865	1.8098		2.9761	4.6952	2.3564
Cl5	3.7147	2.6865	1.8098	2.9761		4.6952	2.3564
H6	1.0709	2.2838	3.7238	4.6952	4.6952		4.2574
H7	3.2292	2.1206	1.0975	2.3564	2.3564	4.2574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.636	C2	C1	H6	179.587
C2	C3	Cl4	110.993	C2	C3	Cl5	110.993
C2	C3	H7	112.662	Cl4	C3	Cl5	110.619
Cl4	C3	H7	105.667	Cl5	C3	H7	105.667

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.427
2	C	0.401
3	C	-0.223
4	Cl	-0.089
5	Cl	-0.089
6	H	0.218
7	H	0.208

	x	y	z	Total
	-0.315	1.942	0.000	1.967
CHELPG
AIM
ESP

	x	y	z
x	7.582	-2.783	0.000
y	-2.783	8.571	0.000
z	0.000	0.000	8.293

<r²>	193.045
(<r²>)^1/2	13.894

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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