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	hartrees
Energy at 0K	-1034.454102
Energy at 298.15K	-1034.455222
HF Energy	-1033.730706
Nuclear repulsion energy	239.496649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3343	55.48
2	A'	3194	3049	0.47
3	A'	2237	2135	12.68
4	A'	1303	1244	37.76
5	A'	1024	977	41.32
6	A'	731	698	59.28
7	A'	710	678	5.41
8	A'	456	436	3.62
9	A'	280	267	0.36
10	A'	217	207	3.80
11	A"	1282	1224	28.67
12	A"	796	760	162.29
13	A"	624	596	16.30
14	A"	427	407	0.41
15	A"	113	108	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.600	2.055	0.000
C2	-0.748	1.204	0.000
C3	0.379	0.287	0.000
Cl4	0.379	-0.731	1.479
Cl5	0.379	-0.731	-1.479
H6	-2.400	2.754	0.000
H7	1.314	0.836	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2039	2.6533	3.7234	3.7234	1.0629	3.1584
C2	1.2039		1.4528	2.6836	2.6836	2.2656	2.0943
C3	2.6533	1.4528		1.7953	1.7953	3.7162	1.0839
Cl4	3.7234	2.6836	1.7953		2.9570	4.6966	2.3485
Cl5	3.7234	2.6836	1.7953	2.9570		4.6966	2.3485
H6	1.0629	2.2656	3.7162	4.6966	4.6966		4.1802
H7	3.1584	2.0943	1.0839	2.3485	2.3485	4.1802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	174.183	C2	C1	H6	176.202
C2	C3	Cl4	110.980	C2	C3	Cl5	110.980
C2	C3	H7	110.461	Cl4	C3	Cl5	110.877
Cl4	C3	H7	106.685	Cl5	C3	H7	106.685

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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