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	hartrees
Energy at 0K	-47.895968
Energy at 298.15K	-47.896951
HF Energy	-47.895968
Nuclear repulsion energy	71.091207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3353	68.02
2	A'	3162	3054	1.82
3	A'	2225	2149	24.09
4	A'	1253	1210	51.64
5	A'	996	962	62.61
6	A'	697	673	78.77
7	A'	649	627	20.18
8	A'	431	416	7.80
9	A'	259	250	0.35
10	A'	188	182	2.22
11	A"	1210	1169	25.20
12	A"	723	699	252.18
13	A"	664	641	5.23
14	A"	435	420	1.41
15	A"	144	139	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.703	2.022	0.000
C2	-0.748	1.224	0.000
C3	0.397	0.306	0.000
Cl4	0.397	-0.731	1.504
Cl5	0.397	-0.731	-1.504
H6	-2.533	2.703	0.000
H7	1.352	0.843	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2446	2.7123	3.7753	3.7753	1.0733	3.2753
C2	1.2446		1.4679	2.7194	2.7194	2.3179	2.1350
C3	2.7123	1.4679		1.8268	1.8268	3.7857	1.0957
Cl4	3.7753	2.7194	1.8268		3.0080	4.7581	2.3773
Cl5	3.7753	2.7194	1.8268	3.0080		4.7581	2.3773
H6	1.0733	2.3179	3.7857	4.7581	4.7581		4.3075
H7	3.2753	2.1350	1.0957	2.3773	2.3773	4.3075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.810	C2	C1	H6	179.512
C2	C3	Cl4	110.787	C2	C3	Cl5	110.787
C2	C3	H7	111.958	Cl4	C3	Cl5	110.832
Cl4	C3	H7	106.150	Cl5	C3	H7	106.150

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

using model chemistry: B3LYP/CEP-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	-0.270
2	C	-0.209
3	C	-0.056
4	Cl	-0.063
5	Cl	-0.063
6	H	0.412
7	H	0.248

	x	y	z	Total
	-0.275	1.962	0.000	1.981
CHELPG
AIM
ESP

	x	y	z
x	6.880	-3.032	0.000
y	-3.032	7.988	0.000
z	0.000	0.000	7.807

<r²>	119.448
(<r²>)^1/2	10.929

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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