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	hartrees
Energy at 0K	-1034.505357
Energy at 298.15K	-1034.506604
HF Energy	-1033.666738
Nuclear repulsion energy	240.801567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3345	65.04
2	A'	3199	3030	0.61
3	A'	2266	2146	18.83
4	A'	1314	1244	26.57
5	A'	1029	974	41.90
6	A'	738	699	32.46
7	A'	669	634	23.28
8	A'	472	447	3.30
9	A'	280	265	0.28
10	A'	211	200	2.15
11	A"	1263	1197	22.54
12	A"	820	777	143.24
13	A"	680	645	22.74
14	A"	479	454	0.49
15	A"	153	145	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	1.977	0.000
C2	-0.744	1.206	0.000
C3	0.390	0.299	0.000
Cl4	0.390	-0.717	1.466
Cl5	0.390	-0.717	-1.466
H6	-2.488	2.650	0.000
H7	1.332	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2017	2.6543	3.6927	3.6927	1.0626	3.2057
C2	1.2017		1.4528	2.6713	2.6713	2.2642	2.1076
C3	2.6543	1.4528		1.7838	1.7838	3.7169	1.0862
Cl4	3.6927	2.6713	1.7838		2.9325	4.6664	2.3374
Cl5	3.6927	2.6713	1.7838	2.9325		4.6664	2.3374
H6	1.0626	2.2642	3.7169	4.6664	4.6664		4.2264
H7	3.2057	2.1076	1.0862	2.3374	2.3374	4.2264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.775	C2	C1	H6	179.487
C2	C3	Cl4	110.835	C2	C3	Cl5	110.835
C2	C3	H7	111.394	Cl4	C3	Cl5	110.572
Cl4	C3	H7	106.520	Cl5	C3	H7	106.520

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

using model chemistry: CCD/6-31G(2df,p)

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

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