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	hartrees
Energy at 0K	-1030.794067
Energy at 298.15K	-1030.795254
HF Energy	-1030.794067
Nuclear repulsion energy	233.336230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3369	59.51
2	A'	3207	3095	0.80
3	A'	2256	2177	47.79
4	A'	1286	1241	25.37
5	A'	1026	990	81.73
6	A'	773	746	36.50
7	A'	661	638	46.69
8	A'	447	431	10.88
9	A'	254	245	0.67
10	A'	218	210	4.25
11	A"	1169	1128	23.01
12	A"	773	745	13.67
13	A"	698	674	222.55
14	A"	461	445	5.05
15	A"	159	153	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.671	1.999	0.000
C2	-0.740	1.234	0.000
C3	0.390	0.367	0.000
Cl4	0.390	-0.739	1.536
Cl5	0.390	-0.739	-1.536
H6	-2.502	2.661	0.000
H7	1.352	0.870	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2046	2.6287	3.7555	3.7555	1.0625	3.2260
C2	1.2046		1.4244	2.7442	2.7442	2.2671	2.1229
C3	2.6287	1.4244		1.8931	1.8931	3.6912	1.0848
Cl4	3.7555	2.7442	1.8931		3.0724	4.7205	2.4235
Cl5	3.7555	2.7442	1.8931	3.0724		4.7205	2.4235
H6	1.0625	2.2671	3.6912	4.7205	4.7205		4.2490
H7	3.2260	2.1229	1.0848	2.4235	2.4235	4.2490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.059	C2	C1	H6	179.120
C2	C3	Cl4	110.829	C2	C3	Cl5	110.829
C2	C3	H7	114.897	Cl4	C3	Cl5	108.479
Cl4	C3	H7	105.722	Cl5	C3	H7	105.722

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

using model chemistry: B3LYP/3-21G

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	-0.291
2	C	0.254
3	C	-0.694
4	Cl	0.061
5	Cl	0.061
6	H	0.276
7	H	0.333

	x	y	z	Total
	-0.524	2.736	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	5.637	-2.942	0.000
y	-2.942	7.012	0.000
z	0.000	0.000	7.195

<r²>	200.555
(<r²>)^1/2	14.162

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

using model chemistry: B3LYP/3-21G

States and conformations

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