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	hartrees
Energy at 0K	-1033.667982
Energy at 298.15K	-1033.669544
HF Energy	-1033.667982
Nuclear repulsion energy	241.717001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3300	65.17
2	A'	3323	3009	1.13
3	A'	2424	2195	17.95
4	A'	1401	1268	34.81
5	A'	1068	967	52.81
6	A'	824	746	44.26
7	A'	775	702	22.07
8	A'	508	460	4.98
9	A'	298	270	0.19
10	A'	240	217	2.91
11	A"	1347	1219	32.62
12	A"	856	775	199.73
13	A"	834	755	11.09
14	A"	526	476	0.43
15	A"	171	155	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	1.981	0.000
C2	-0.742	1.214	0.000
C3	0.385	0.294	0.000
Cl4	0.385	-0.718	1.462
Cl5	0.385	-0.718	-1.462
H6	-2.444	2.663	0.000
H7	1.318	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1797	2.6344	3.6769	3.6769	1.0551	3.1728
C2	1.1797		1.4549	2.6726	2.6726	2.2348	2.0957
C3	2.6344	1.4549		1.7785	1.7785	3.6895	1.0751
Cl4	3.6769	2.6726	1.7785		2.9245	4.6446	2.3241
Cl5	3.6769	2.6726	1.7785	2.9245		4.6446	2.3241
H6	1.0551	2.2348	3.6895	4.6446	4.6446		4.1850
H7	3.1728	2.0957	1.0751	2.3241	2.3241	4.1850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.653	C2	C1	H6	179.657
C2	C3	Cl4	111.098	C2	C3	Cl5	111.098
C2	C3	H7	110.963	Cl4	C3	Cl5	110.603
Cl4	C3	H7	106.441	Cl5	C3	H7	106.441

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

using model chemistry: HF/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	-0.392
2	C	0.189
3	C	-0.122
4	Cl	-0.089
5	Cl	-0.089
6	H	0.267
7	H	0.234

	x	y	z	Total
	-0.222	1.978	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	6.899	-2.215	0.000
y	-2.215	7.701	0.000
z	0.000	0.000	7.580

<r²>	189.462
(<r²>)^1/2	13.765

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

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

States and conformations

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