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	hartrees
Energy at 0K	-1035.877131
Energy at 298.15K	-1035.878275
HF Energy	-1035.877131
Nuclear repulsion energy	237.828563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3373	71.39
2	A'	3134	3040	0.43
3	A'	2236	2169	21.12
4	A'	1254	1216	38.51
5	A'	1011	981	57.07
6	A'	700	679	55.63
7	A'	674	654	6.90
8	A'	453	440	7.95
9	A'	267	259	0.18
10	A'	212	206	2.76
11	A"	1187	1152	18.47
12	A"	717	696	209.08
13	A"	687	666	0.01
14	A"	457	444	1.05
15	A"	154	149	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	2.016	0.000
C2	-0.734	1.222	0.000
C3	0.385	0.306	0.000
Cl4	0.385	-0.729	1.493
Cl5	0.385	-0.729	-1.493
H6	-2.465	2.711	0.000
H7	1.347	0.831	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2110	2.6569	3.7281	3.7281	1.0728	3.2209
C2	1.2110		1.4463	2.6994	2.6994	2.2837	2.1174
C3	2.6569	1.4463		1.8163	1.8163	3.7297	1.0958
Cl4	3.7281	2.6994	1.8163		2.9852	4.7105	2.3636
Cl5	3.7281	2.6994	1.8163	2.9852		4.7105	2.3636
H6	1.0728	2.2837	3.7297	4.7105	4.7105		4.2506
H7	3.2209	2.1174	1.0958	2.3636	2.3636	4.2506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.296	C2	C1	H6	179.386
C2	C3	Cl4	111.155	C2	C3	Cl5	111.155
C2	C3	H7	112.069	Cl4	C3	Cl5	110.525
Cl4	C3	H7	105.847	Cl5	C3	H7	105.847

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.329
2	C	0.544
3	C	-0.260
4	Cl	-0.041
5	Cl	-0.041
6	H	-0.001
7	H	0.127

	x	y	z	Total
	-0.258	1.918	0.000	1.935
CHELPG
AIM
ESP

	x	y	z
x	6.608	-2.778	0.000
y	-2.778	7.722	0.000
z	0.000	0.000	7.466

<r²>	194.378
(<r²>)^1/2	13.942

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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