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	hartrees
Energy at 0K	-1035.949048
Energy at 298.15K	-1035.950221
HF Energy	-1035.949048
Nuclear repulsion energy	239.196424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3355	67.96
2	A'	3137	3033	0.89
3	A'	2231	2156	15.35
4	A'	1273	1230	29.99
5	A'	1005	972	54.45
6	A'	704	680	61.01
7	A'	689	666	5.98
8	A'	456	441	7.23
9	A'	265	256	0.21
10	A'	213	206	3.05
11	A"	1211	1171	16.65
12	A"	714	690	201.03
13	A"	700	676	5.68
14	A"	460	444	0.77
15	A"	155	149	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.641	1.995	0.000
C2	-0.731	1.217	0.000
C3	0.384	0.306	0.000
Cl4	0.384	-0.724	1.486
Cl5	0.384	-0.724	-1.486
H6	-2.452	2.680	0.000
H7	1.335	0.824	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1976	2.6367	3.7015	3.7015	1.0616	3.1981
C2	1.1976		1.4393	2.6864	2.6864	2.2592	2.1029
C3	2.6367	1.4393		1.8081	1.8081	3.6983	1.0833
Cl4	3.7015	2.6864	1.8081		2.9726	4.6730	2.3473
Cl5	3.7015	2.6864	1.8081	2.9726		4.6730	2.3473
H6	1.0616	2.2592	3.6983	4.6730	4.6730		4.2175
H7	3.1981	2.1029	1.0833	2.3473	2.3473	4.2175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.702	C2	C1	H6	179.610
C2	C3	Cl4	111.123	C2	C3	Cl5	111.123
C2	C3	H7	112.176	Cl4	C3	Cl5	110.574
Cl4	C3	H7	105.801	Cl5	C3	H7	105.801

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.149
2	C	0.082
3	C	-0.087
4	Cl	-0.086
5	Cl	-0.086
6	H	0.155
7	H	0.171

	x	y	z	Total
	-0.245	1.851	0.000	1.867
CHELPG
AIM
ESP

	x	y	z
x	7.714	-2.634	0.000
y	-2.634	8.799	0.000
z	0.000	0.000	8.669

<r²>	192.737
(<r²>)^1/2	13.883

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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