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	hartrees
Energy at 0K	-1033.722704
Energy at 298.15K	-1033.724268
HF Energy	-1033.722704
Nuclear repulsion energy	241.396828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3292	66.13
2	A'	3332	3027	1.41
3	A'	2409	2188	16.30
4	A'	1407	1278	44.73
5	A'	1070	972	56.23
6	A'	836	759	40.88
7	A'	769	699	28.66
8	A'	500	454	6.40
9	A'	303	276	0.50
10	A'	236	215	4.06
11	A"	1364	1239	35.59
12	A"	856	778	199.04
13	A"	844	767	40.83
14	A"	515	468	2.40
15	A"	169	154	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.629	1.993	0.000
C2	-0.742	1.214	0.000
C3	0.384	0.292	0.000
Cl4	0.384	-0.721	1.465
Cl5	0.384	-0.721	-1.465
H6	-2.430	2.681	0.000
H7	1.313	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1808	2.6355	3.6830	3.6830	1.0557	3.1636
C2	1.1808		1.4550	2.6755	2.6755	2.2365	2.0902
C3	2.6355	1.4550		1.7812	1.7812	3.6911	1.0741
Cl4	3.6830	2.6755	1.7812		2.9307	4.6514	2.3274
Cl5	3.6830	2.6755	1.7812	2.9307		4.6514	2.3274
H6	1.0557	2.2365	3.6911	4.6514	4.6514		4.1755
H7	3.1636	2.0902	1.0741	2.3274	2.3274	4.1755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.069	C2	C1	H6	179.372
C2	C3	Cl4	111.129	C2	C3	Cl5	111.129
C2	C3	H7	110.569	Cl4	C3	Cl5	110.706
Cl4	C3	H7	106.557	Cl5	C3	H7	106.557

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

using model chemistry: HF/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	-0.076
2	C	0.097
3	C	-0.331
4	Cl	-0.024
5	Cl	-0.024
6	H	0.131
7	H	0.226

	x	y	z	Total
	-0.210	2.123	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	6.106	-2.351	0.000
y	-2.351	7.231	0.000
z	0.000	0.000	7.305

<r²>	190.531
(<r²>)^1/2	13.803

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

using model chemistry: HF/6-311G**

States and conformations

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