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	hartrees
Energy at 0K	-1035.752884
Energy at 298.15K	-1035.753990
HF Energy	-1035.752884
Nuclear repulsion energy	239.773089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3344	51.85
2	A'	3149	3031	1.33
3	A'	2239	2155	20.46
4	A'	1287	1239	37.85
5	A'	1020	982	58.27
6	A'	707	681	52.23
7	A'	652	627	17.80
8	A'	450	433	7.24
9	A'	275	265	0.47
10	A'	205	197	3.43
11	A"	1247	1201	21.16
12	A"	731	704	242.20
13	A"	660	636	2.10
14	A"	447	430	0.00
15	A"	148	143	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.623	2.014	0.000
C2	-0.731	1.210	0.000
C3	0.381	0.296	0.000
Cl4	0.381	-0.725	1.481
Cl5	0.381	-0.725	-1.481
H6	-2.431	2.708	0.000
H7	1.331	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2008	2.6389	3.7023	3.7023	1.0656	3.1842
C2	1.2008		1.4388	2.6778	2.6778	2.2662	2.0979
C3	2.6389	1.4388		1.7986	1.7986	3.7045	1.0875
Cl4	3.7023	2.6778	1.7986		2.9612	4.6782	2.3446
Cl5	3.7023	2.6778	1.7986	2.9612		4.6782	2.3446
H6	1.0656	2.2662	3.7045	4.6782	4.6782		4.2074
H7	3.1842	2.0979	1.0875	2.3446	2.3446	4.2074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.354	C2	C1	H6	178.613
C2	C3	Cl4	111.127	C2	C3	Cl5	111.127
C2	C3	H7	111.519	Cl4	C3	Cl5	110.812
Cl4	C3	H7	106.015	Cl5	C3	H7	106.015

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

using model chemistry: B3PW91/6-311G*

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	-0.244
2	C	0.246
3	C	-0.643
4	Cl	0.018
5	Cl	0.018
6	H	0.262
7	H	0.343

	x	y	z	Total
	-0.294	2.083	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	6.515	-2.736	0.000
y	-2.736	7.880	0.000
z	0.000	0.000	7.825

<r²>	192.197
(<r²>)^1/2	13.864

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

using model chemistry: B3PW91/6-311G*

States and conformations

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