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	hartrees
Energy at 0K	-1035.689461
Energy at 298.15K	-1035.690309
HF Energy	-1035.689461
Nuclear repulsion energy	229.839687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3400	53.57
2	A'	3125	3102	0.25
3	A'	2160	2143	58.06
4	A'	1231	1221	34.64
5	A'	1012	1004	85.40
6	A'	648	643	80.22
7	A'	613	608	7.18
8	A'	413	409	18.58
9	A'	238	236	0.22
10	A'	203	201	2.96
11	A"	1150	1141	20.67
12	A"	646	641	119.14
13	A"	594	590	122.06
14	A"	413	410	24.27
15	A"	152	151	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	2.050	0.000
C2	-0.724	1.266	0.000
C3	0.386	0.363	0.000
Cl4	0.386	-0.754	1.567
Cl5	0.386	-0.754	-1.567
H6	-2.492	2.729	0.000
H7	1.376	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2233	2.6539	3.8101	3.8101	1.0719	3.2758
C2	1.2233		1.4306	2.7870	2.7870	2.2951	2.1455
C3	2.6539	1.4306		1.9246	1.9246	3.7257	1.0927
Cl4	3.8101	2.7870	1.9246		3.1344	4.7825	2.4356
Cl5	3.8101	2.7870	1.9246	3.1344		4.7825	2.4356
H6	1.0719	2.2951	3.7257	4.7825	4.7825		4.3107
H7	3.2758	2.1455	1.0927	2.4356	2.4356	4.3107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.210	C2	C1	H6	179.412
C2	C3	Cl4	111.479	C2	C3	Cl5	111.479
C2	C3	H7	115.833	Cl4	C3	Cl5	109.033
Cl4	C3	H7	104.232	Cl5	C3	H7	104.232

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

using model chemistry: BLYP/6-31G

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	-0.322
2	C	0.380
3	C	-0.577
4	Cl	0.022
5	Cl	0.022
6	H	0.226
7	H	0.251

	x	y	z	Total
	-0.610	2.855	0.000	2.920
CHELPG
AIM
ESP

	x	y	z
x	6.301	-3.323	0.000
y	-3.323	7.928	0.000
z	0.000	0.000	8.010

<r²>	205.932
(<r²>)^1/2	14.350

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

using model chemistry: BLYP/6-31G

States and conformations

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