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	hartrees
Energy at 0K	-1033.748894
Energy at 298.15K	-1033.750471
HF Energy	-1033.748894
Nuclear repulsion energy	242.149079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3281	69.70
2	A'	3308	3005	1.88
3	A'	2401	2182	9.39
4	A'	1404	1275	32.79
5	A'	1063	966	49.60
6	A'	835	759	42.69
7	A'	774	703	25.06
8	A'	507	461	5.10
9	A'	300	272	0.29
10	A'	239	217	3.35
11	A"	1347	1224	28.11
12	A"	856	778	178.56
13	A"	843	766	24.49
14	A"	525	477	1.33
15	A"	171	155	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.632	1.983	0.000
C2	-0.741	1.213	0.000
C3	0.384	0.290	0.000
Cl4	0.384	-0.718	1.459
Cl5	0.384	-0.718	-1.459
H6	-2.435	2.668	0.000
H7	1.313	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1783	2.6330	3.6731	3.6731	1.0549	3.1643
C2	1.1783		1.4550	2.6689	2.6689	2.2331	2.0898
C3	2.6330	1.4550		1.7734	1.7734	3.6879	1.0735
Cl4	3.6731	2.6689	1.7734		2.9180	4.6411	2.3197
Cl5	3.6731	2.6689	1.7734	2.9180		4.6411	2.3197
H6	1.0549	2.2331	3.6879	4.6411	4.6411		4.1756
H7	3.1643	2.0898	1.0735	2.3197	2.3197	4.1756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.558	C2	C1	H6	179.656
C2	C3	Cl4	111.138	C2	C3	Cl5	111.138
C2	C3	H7	110.581	Cl4	C3	Cl5	110.712
Cl4	C3	H7	106.538	Cl5	C3	H7	106.538

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

using model chemistry: HF/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	0.257
2	C	0.346
3	C	-0.598
4	Cl	-0.223
5	Cl	-0.223
6	H	0.231
7	H	0.211

	x	y	z	Total
	-0.189	1.820	0.000	1.830
CHELPG
AIM
ESP

	x	y	z
x	8.348	-2.032	0.000
y	-2.032	9.204	0.000
z	0.000	0.000	9.084

<r²>	189.343
(<r²>)^1/2	13.760

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

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

States and conformations

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