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	hartrees
Energy at 0K	-1035.817804
Energy at 298.15K	-1035.819004
HF Energy	-1035.817804
Nuclear repulsion energy	239.962281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3337	71.24
2	A'	3170	3017	1.12
3	A'	2257	2148	14.98
4	A'	1282	1221	31.95
5	A'	1023	973	57.87
6	A'	719	685	49.05
7	A'	667	635	30.98
8	A'	466	444	6.63
9	A'	276	263	0.39
10	A'	215	205	3.16
11	A"	1242	1182	20.43
12	A"	760	723	216.71
13	A"	680	647	18.92
14	A"	470	447	0.03
15	A"	156	148	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.640	2.004	0.000
C2	-0.730	1.213	0.000
C3	0.383	0.293	0.000
Cl4	0.383	-0.723	1.477
Cl5	0.383	-0.723	-1.477
H6	-2.452	2.695	0.000
H7	1.334	0.824	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2061	2.6500	3.7030	3.7030	1.0661	3.1994
C2	1.2061		1.4441	2.6774	2.6774	2.2723	2.0996
C3	2.6500	1.4441		1.7925	1.7925	3.7161	1.0888
Cl4	3.7030	2.6774	1.7925		2.9534	4.6801	2.3406
Cl5	3.7030	2.6774	1.7925	2.9534		4.6801	2.3406
H6	1.0661	2.2723	3.7161	4.6801	4.6801		4.2229
H7	3.1994	2.0996	1.0888	2.3406	2.3406	4.2229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.627	C2	C1	H6	179.442
C2	C3	Cl4	111.173	C2	C3	Cl5	111.173
C2	C3	H7	111.207	Cl4	C3	Cl5	110.938
Cl4	C3	H7	106.060	Cl5	C3	H7	106.060

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

using model chemistry: mPW1PW91/6-31+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	-0.181
2	C	-0.024
3	C	-0.307
4	Cl	-0.013
5	Cl	-0.013
6	H	0.253
7	H	0.285

	x	y	z	Total
	-0.270	1.983	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	7.820	-2.565	0.000
y	-2.565	8.782	0.000
z	0.000	0.000	8.396

<r²>	191.918
(<r²>)^1/2	13.853

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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