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	hartrees
Energy at 0K	-1035.672364
Energy at 298.15K	-1035.673477
HF Energy	-1035.672364
Nuclear repulsion energy	239.292046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3347	57.57
2	A'	3158	3021	0.75
3	A'	2252	2154	23.38
4	A'	1293	1237	35.42
5	A'	1021	977	62.98
6	A'	714	684	45.17
7	A'	634	606	26.68
8	A'	459	440	7.67
9	A'	273	261	0.30
10	A'	212	203	2.56
11	A"	1248	1194	23.25
12	A"	742	710	217.56
13	A"	647	619	11.73
14	A"	461	441	0.58
15	A"	154	147	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	2.012	0.000
C2	-0.729	1.218	0.000
C3	0.383	0.297	0.000
Cl4	0.383	-0.726	1.482
Cl5	0.383	-0.726	-1.482
H6	-2.450	2.705	0.000
H7	1.339	0.821	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2066	2.6500	3.7112	3.7112	1.0679	3.2052
C2	1.2066		1.4437	2.6852	2.6852	2.2744	2.1051
C3	2.6500	1.4437		1.8004	1.8004	3.7179	1.0905
Cl4	3.7112	2.6852	1.8004		2.9636	4.6893	2.3460
Cl5	3.7112	2.6852	1.8004	2.9636		4.6893	2.3460
H6	1.0679	2.2744	3.7179	4.6893	4.6893		4.2310
H7	3.2052	2.1051	1.0905	2.3460	2.3460	4.2310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.487	C2	C1	H6	179.256
C2	C3	Cl4	111.254	C2	C3	Cl5	111.254
C2	C3	H7	111.585	Cl4	C3	Cl5	110.781
Cl4	C3	H7	105.857	Cl5	C3	H7	105.857

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

using model chemistry: B3PW91/6-31G*

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	-0.448
2	C	0.407
3	C	-0.547
4	Cl	0.024
5	Cl	0.024
6	H	0.251
7	H	0.290

	x	y	z	Total
	-0.306	2.103	0.000	2.126
CHELPG
AIM
ESP

	x	y	z
x	6.413	-2.702	0.000
y	-2.702	7.476	0.000
z	0.000	0.000	7.198

<r²>	192.335
(<r²>)^1/2	13.868

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

using model chemistry: B3PW91/6-31G*

States and conformations

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