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	hartrees
Energy at 0K	-1035.792745
Energy at 298.15K	-1035.793698
HF Energy	-1035.792745
Nuclear repulsion energy	238.111340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3453	58.40
2	A'	3083	3083	0.50
3	A'	2184	2184	25.37
4	A'	1232	1232	36.32
5	A'	992	992	60.11
6	A'	677	677	48.01
7	A'	607	607	19.94
8	A'	438	438	10.35
9	A'	257	257	0.11
10	A'	200	200	2.15
11	A"	1175	1175	19.67
12	A"	671	671	217.64
13	A"	616	616	0.22
14	A"	436	436	6.35
15	A"	148	148	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.656	1.996	0.000
C2	-0.732	1.215	0.000
C3	0.386	0.310	0.000
Cl4	0.386	-0.724	1.495
Cl5	0.386	-0.724	-1.495
H6	-2.474	2.680	0.000
H7	1.349	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2095	2.6484	3.7154	3.7154	1.0664	3.2253
C2	1.2095		1.4391	2.6919	2.6919	2.2759	2.1178
C3	2.6484	1.4391		1.8174	1.8174	3.7148	1.0919
Cl4	3.7154	2.6919	1.8174		2.9891	4.6909	2.3580
Cl5	3.7154	2.6919	1.8174	2.9891		4.6909	2.3580
H6	1.0664	2.2759	3.7148	4.6909	4.6909		4.2498
H7	3.2253	2.1178	1.0919	2.3580	2.3580	4.2498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.767	C2	C1	H6	179.665
C2	C3	Cl4	110.975	C2	C3	Cl5	110.975
C2	C3	H7	112.880	Cl4	C3	Cl5	110.640
Cl4	C3	H7	105.564	Cl5	C3	H7	105.564

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

using model chemistry: B97D3/6-31G(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	-0.419
2	C	0.392
3	C	-0.179
4	Cl	-0.105
5	Cl	-0.105
6	H	0.214
7	H	0.203

	x	y	z	Total
	-0.340	2.006	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	7.557	-2.786	0.000
y	-2.786	8.555	0.000
z	0.000	0.000	8.314

<r²>	193.533
(<r²>)^1/2	13.912

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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