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	hartrees
Energy at 0K	-1035.912586
Energy at 298.15K	-1035.913651
HF Energy	-1035.912586
Nuclear repulsion energy	238.498541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3349	52.12
2	A'	3149	3042	1.24
3	A'	2232	2157	24.26
4	A'	1288	1245	38.67
5	A'	1011	977	61.55
6	A'	696	673	56.45
7	A'	646	624	15.38
8	A'	443	428	8.09
9	A'	270	261	0.37
10	A'	204	197	3.13
11	A"	1242	1200	22.96
12	A"	705	681	245.89
13	A"	654	632	0.38
14	A"	442	427	0.57
15	A"	149	144	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.623	2.022	0.000
C2	-0.731	1.219	0.000
C3	0.380	0.304	0.000
Cl4	0.380	-0.730	1.491
Cl5	0.380	-0.730	-1.491
H6	-2.431	2.715	0.000
H7	1.334	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1999	2.6386	3.7156	3.7156	1.0646	3.1908
C2	1.1999		1.4393	2.6938	2.6938	2.2643	2.1026
C3	2.6386	1.4393		1.8146	1.8146	3.7031	1.0857
Cl4	3.7156	2.6938	1.8146		2.9828	4.6893	2.3544
Cl5	3.7156	2.6938	1.8146	2.9828		4.6893	2.3544
H6	1.0646	2.2643	3.7031	4.6893	4.6893		4.2138
H7	3.1908	2.1026	1.0857	2.3544	2.3544	4.2138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.507	C2	C1	H6	178.636
C2	C3	Cl4	111.236	C2	C3	Cl5	111.236
C2	C3	H7	112.000	Cl4	C3	Cl5	110.546
Cl4	C3	H7	105.783	Cl5	C3	H7	105.783

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.221
2	C	0.211
3	C	-0.591
4	Cl	0.004
5	Cl	0.004
6	H	0.265
7	H	0.328

	x	y	z	Total
	-0.326	2.161	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	6.545	-2.771	0.000
y	-2.771	7.982	0.000
z	0.000	0.000	7.979

<r²>	194.136
(<r²>)^1/2	13.933

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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