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	hartrees
Energy at 0K	-1034.271186
Energy at 298.15K	-1034.272614
HF Energy	-1033.696704
Nuclear repulsion energy	240.153897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3303	69.33
2	A'	3267	3019	0.66
3	A'	2328	2151	16.22
4	A'	1339	1237	36.69
5	A'	1054	974	47.40
6	A'	760	702	54.70
7	A'	745	688	2.92
8	A'	489	452	4.59
9	A'	291	269	0.26
10	A'	231	213	3.22
11	A"	1285	1187	24.68
12	A"	838	774	165.04
13	A"	756	698	19.08
14	A"	501	463	1.24
15	A"	162	150	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	2.007	0.000
C2	-0.746	1.211	0.000
C3	0.388	0.291	0.000
Cl4	0.388	-0.723	1.469
Cl5	0.388	-0.723	-1.469
H6	-2.466	2.701	0.000
H7	1.330	0.840	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2054	2.6651	3.7109	3.7109	1.0703	3.2009
C2	1.2054		1.4601	2.6806	2.6806	2.2757	2.1082
C3	2.6651	1.4601		1.7851	1.7851	3.7354	1.0900
Cl4	3.7109	2.6806	1.7851		2.9378	4.6934	2.3427
Cl5	3.7109	2.6806	1.7851	2.9378		4.6934	2.3427
H6	1.0703	2.2757	3.7354	4.6934	4.6934		4.2272
H7	3.2009	2.1082	1.0900	2.3427	2.3427	4.2272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.748	C2	C1	H6	179.076
C2	C3	Cl4	110.985	C2	C3	Cl5	110.985
C2	C3	H7	110.683	Cl4	C3	Cl5	110.749
Cl4	C3	H7	106.632	Cl5	C3	H7	106.632

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

using model chemistry: CID/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: CID/cc-pVDZ

States and conformations

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