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	hartrees
Energy at 0K	-1034.339237
Energy at 298.15K	-1034.340372
HF Energy	-1033.646121
Nuclear repulsion energy	239.815996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3317	52.06
2	A'	3214	3026	1.76
3	A'	2239	2108	18.16
4	A'	1327	1249	33.02
5	A'	1029	969	46.68
6	A'	736	692	34.97
7	A'	627	590	24.90
8	A'	457	430	2.93
9	A'	284	267	0.45
10	A'	208	196	2.06
11	A"	1299	1223	29.29
12	A"	809	762	162.95
13	A"	627	591	18.57
14	A"	448	421	0.21
15	A"	146	137	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	2.029	0.000
C2	-0.742	1.213	0.000
C3	0.385	0.287	0.000
Cl4	0.385	-0.727	1.472
Cl5	0.385	-0.727	-1.472
H6	-2.448	2.719	0.000
H7	1.325	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2119	2.6697	3.7222	3.7222	1.0641	3.1969
C2	1.2119		1.4587	2.6830	2.6830	2.2757	2.1029
C3	2.6697	1.4587		1.7871	1.7871	3.7338	1.0852
Cl4	3.7222	2.6830	1.7871		2.9438	4.6975	2.3387
Cl5	3.7222	2.6830	1.7871	2.9438		4.6975	2.3387
H6	1.0641	2.2757	3.7338	4.6975	4.6975		4.2203
H7	3.1969	2.1029	1.0852	2.3387	2.3387	4.2203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.016	C2	C1	H6	178.009
C2	C3	Cl4	111.101	C2	C3	Cl5	111.101
C2	C3	H7	110.651	Cl4	C3	Cl5	110.895
Cl4	C3	H7	106.447	Cl5	C3	H7	106.447

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

using model chemistry: QCISD/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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All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: QCISD/6-31G**

States and conformations

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