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	hartrees
Energy at 0K	-1035.391561
Energy at 298.15K	-1035.392644
HF Energy	-1035.170449
Nuclear repulsion energy	239.079645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	451	429	0.00
2	?_a	451	429	5.43
3	A'	3504	3337	67.30
4	A'	3183	3031	0.65
5	A'	2200	2095	18.49
6	A'	1291	1230	34.21
7	A'	1015	966	57.38
8	A'	714	680	45.55
9	A'	627	597	32.19
10	A'	273	260	0.44
11	A'	201	192	2.56
12	A"	1259	1199	24.81
13	A"	752	716	210.18
14	A"	635	604	17.57
15	A"	147	140	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	2.012	0.000
C2	-0.732	1.217	0.000
C3	0.385	0.297	0.000
Cl4	0.385	-0.726	1.482
Cl5	0.385	-0.726	-1.482
H6	-2.462	2.700	0.000
H7	1.335	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2132	2.6607	3.7188	3.7188	1.0649	3.2103
C2	1.2132		1.4477	2.6869	2.6869	2.2780	2.1035
C3	2.6607	1.4477		1.8003	1.8003	3.7255	1.0866
Cl4	3.7188	2.6869	1.8003		2.9631	4.6943	2.3460
Cl5	3.7188	2.6869	1.8003	2.9631		4.6943	2.3460
H6	1.0649	2.2780	3.7255	4.6943	4.6943		4.2336
H7	3.2103	2.1035	1.0866	2.3460	2.3460	4.2336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.522	C2	C1	H6	179.259
C2	C3	Cl4	111.173	C2	C3	Cl5	111.173
C2	C3	H7	111.401	Cl4	C3	Cl5	110.761
Cl4	C3	H7	106.052	Cl5	C3	H7	106.052

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

using model chemistry: B2PLYP/6-31+G**

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	-0.102
2	C	-0.109
3	C	-0.212
4	Cl	-0.030
5	Cl	-0.030
6	H	0.233
7	H	0.250

	x	y	z	Total
	-0.286	1.983	0.000	2.003
CHELPG
AIM
ESP

	x	y	z
x	7.823	-2.478	0.000
y	-2.478	8.782	0.000
z	0.000	0.000	8.497

<r²>	193.497
(<r²>)^1/2	13.910

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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