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	hartrees
Energy at 0K	-1034.273433
Energy at 298.15K	-1034.274852
HF Energy	-1033.696651
Nuclear repulsion energy	240.073193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3293	69.05
2	A'	3266	3011	0.68
3	A'	2323	2141	16.30
4	A'	1337	1233	37.02
5	A'	1052	970	47.79
6	A'	758	699	55.00
7	A'	742	684	2.81
8	A'	488	450	4.59
9	A'	290	268	0.26
10	A'	230	212	3.21
11	A"	1283	1182	24.92
12	A"	835	769	167.78
13	A"	752	694	18.41
14	A"	500	461	1.13
15	A"	162	149	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	2.008	0.000
C2	-0.746	1.211	0.000
C3	0.388	0.291	0.000
Cl4	0.388	-0.724	1.469
Cl5	0.388	-0.724	-1.469
H6	-2.467	2.702	0.000
H7	1.330	0.840	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2062	2.6660	3.7123	3.7123	1.0704	3.2019
C2	1.2062		1.4603	2.6812	2.6812	2.2765	2.1087
C3	2.6660	1.4603		1.7858	1.7858	3.7364	1.0900
Cl4	3.7123	2.6812	1.7858		2.9388	4.6949	2.3434
Cl5	3.7123	2.6812	1.7858	2.9388		4.6949	2.3434
H6	1.0704	2.2765	3.7364	4.6949	4.6949		4.2284
H7	3.2019	2.1087	1.0900	2.3434	2.3434	4.2284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.706	C2	C1	H6	179.052
C2	C3	Cl4	110.978	C2	C3	Cl5	110.978
C2	C3	H7	110.712	Cl4	C3	Cl5	110.739
Cl4	C3	H7	106.630	Cl5	C3	H7	106.630

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

using model chemistry: CISD/cc-pVDZ

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: CISD/cc-pVDZ

States and conformations

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