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	hartrees
Energy at 0K	-1033.751149
Energy at 298.15K	-1033.752723
HF Energy	-1033.751149
Nuclear repulsion energy	242.031854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3278	67.91
2	A'	3315	3005	1.19
3	A'	2406	2180	9.19
4	A'	1406	1274	32.48
5	A'	1063	963	52.11
6	A'	837	759	42.33
7	A'	776	703	29.19
8	A'	508	461	5.47
9	A'	298	270	0.31
10	A'	241	218	3.51
11	A"	1351	1224	27.90
12	A"	855	775	171.60
13	A"	845	766	37.81
14	A"	525	476	1.42
15	A"	171	155	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.636	1.980	0.000
C2	-0.742	1.213	0.000
C3	0.385	0.291	0.000
Cl4	0.385	-0.717	1.460
Cl5	0.385	-0.717	-1.460
H6	-2.441	2.662	0.000
H7	1.313	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1788	2.6338	3.6734	3.6734	1.0547	3.1664
C2	1.1788		1.4552	2.6695	2.6695	2.2334	2.0905
C3	2.6338	1.4552		1.7748	1.7748	3.6885	1.0730
Cl4	3.6734	2.6695	1.7748		2.9205	4.6408	2.3207
Cl5	3.6734	2.6695	1.7748	2.9205		4.6408	2.3207
H6	1.0547	2.2334	3.6885	4.6408	4.6408		4.1779
H7	3.1664	2.0905	1.0730	2.3207	2.3207	4.1779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.654	C2	C1	H6	179.646
C2	C3	Cl4	111.089	C2	C3	Cl5	111.089
C2	C3	H7	110.653	Cl4	C3	Cl5	110.727
Cl4	C3	H7	106.546	Cl5	C3	H7	106.546

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

using model chemistry: HF/Def2TZVPP

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	0.161
2	C	-0.338
3	C	0.052
4	Cl	-0.096
5	Cl	-0.096
6	H	0.199
7	H	0.118

	x	y	z	Total
	-0.147	1.829	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	7.433	-2.134	0.000
y	-2.134	8.339	0.000
z	0.000	0.000	8.232

<r²>	189.338
(<r²>)^1/2	13.760

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

using model chemistry: HF/Def2TZVPP

States and conformations

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