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	hartrees
Energy at 0K	-1035.890442
Energy at 298.15K	-1035.891472
HF Energy	-1035.890442
Nuclear repulsion energy	237.974583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3377	71.25
2	A'	3144	3051	1.34
3	A'	2228	2162	16.71
4	A'	1244	1207	34.13
5	A'	1007	977	54.61
6	A'	689	669	44.90
7	A'	631	613	23.12
8	A'	447	433	7.12
9	A'	263	255	0.26
10	A'	195	189	2.59
11	A"	1189	1154	17.31
12	A"	707	686	203.55
13	A"	643	624	5.42
14	A"	438	425	0.37
15	A"	143	139	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.671	1.988	0.000
C2	-0.733	1.223	0.000
C3	0.389	0.312	0.000
Cl4	0.389	-0.725	1.492
Cl5	0.389	-0.725	-1.492
H6	-2.495	2.671	0.000
H7	1.348	0.834	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2107	2.6567	3.7193	3.7193	1.0700	3.2327
C2	1.2107		1.4460	2.6981	2.6981	2.2807	2.1176
C3	2.6567	1.4460		1.8165	1.8165	3.7267	1.0923
Cl4	3.7193	2.6981	1.8165		2.9836	4.6987	2.3614
Cl5	3.7193	2.6981	1.8165	2.9836		4.6987	2.3614
H6	1.0700	2.2807	3.7267	4.6987	4.6987		4.2601
H7	3.2327	2.1176	1.0923	2.3614	2.3614	4.2601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.853	C2	C1	H6	179.591
C2	C3	Cl4	111.076	C2	C3	Cl5	111.076
C2	C3	H7	112.338	Cl4	C3	Cl5	110.420
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/aug-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	0.935
2	C	0.110
3	C	-0.366
4	Cl	0.025
5	Cl	0.025
6	H	-0.656
7	H	-0.073

	x	y	z	Total
	-0.309	1.896	0.000	1.921
CHELPG
AIM
ESP

	x	y	z
x	9.191	-2.512	0.000
y	-2.512	10.118	0.000
z	0.000	0.000	9.991

<r²>	194.567
(<r²>)^1/2	13.949

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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