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	hartrees
Energy at 0K	-1029.421131
Energy at 298.15K	-1029.422322
HF Energy	-1028.845407
Nuclear repulsion energy	237.649518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3296	41.30
2	A'	3156	3019	0.61
3	A'	2219	2123	16.23
4	A'	1337	1278	12.44
5	A'	977	935	48.09
6	A'	708	677	60.68
7	A'	694	664	3.25
8	A'	458	438	3.37
9	A'	277	265	0.19
10	A'	220	211	3.66
11	A"	1276	1221	17.76
12	A"	747	715	165.51
13	A"	687	657	11.56
14	A"	471	450	1.14
15	A"	150	143	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.672	2.016	0.000
C2	-0.756	1.221	0.000
C3	0.393	0.312	0.000
Cl4	0.393	-0.731	1.485
Cl5	0.393	-0.731	-1.485
H6	-2.496	2.696	0.000
H7	1.337	0.859	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2126	2.6778	3.7439	3.7439	1.0680	3.2237
C2	1.2126		1.4659	2.7087	2.7087	2.2803	2.1242
C3	2.6778	1.4659		1.8141	1.8141	3.7458	1.0907
Cl4	3.7439	2.7087	1.8141		2.9691	4.7216	2.3710
Cl5	3.7439	2.7087	1.8141	2.9691		4.7216	2.3710
H6	1.0680	2.2803	3.7458	4.7216	4.7216		4.2501
H7	3.2237	2.1242	1.0907	2.3710	2.3710	4.2501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.402	C2	C1	H6	178.554
C2	C3	Cl4	110.897	C2	C3	Cl5	110.897
C2	C3	H7	111.530	Cl4	C3	Cl5	109.839
Cl4	C3	H7	106.756	Cl5	C3	H7	106.756

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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