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	hartrees
Energy at 0K	-1034.437981
Energy at 298.15K	-1034.439257
HF Energy	-1033.721083
Nuclear repulsion energy	240.376007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3341	56.39
2	A'	3182	3039	1.74
3	A'	2238	2137	15.02
4	A'	1314	1255	37.03
5	A'	1029	982	41.13
6	A'	745	711	47.10
7	A'	706	674	6.90
8	A'	462	441	3.59
9	A'	292	279	0.46
10	A'	215	205	3.35
11	A"	1307	1248	27.14
12	A"	824	787	167.23
13	A"	707	676	11.64
14	A"	456	436	2.46
15	A"	147	140	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.634	2.020	0.000
C2	-0.747	1.204	0.000
C3	0.385	0.284	0.000
Cl4	0.385	-0.724	1.470
Cl5	0.385	-0.724	-1.470
H6	-2.441	2.716	0.000
H7	1.319	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2057	2.6628	3.7102	3.7102	1.0660	3.1795
C2	1.2057		1.4584	2.6750	2.6750	2.2714	2.0975
C3	2.6628	1.4584		1.7821	1.7821	3.7288	1.0878
Cl4	3.7102	2.6750	1.7821		2.9397	4.6885	2.3414
Cl5	3.7102	2.6750	1.7821	2.9397		4.6885	2.3414
H6	1.0660	2.2714	3.7288	4.6885	4.6885		4.2018
H7	3.1795	2.0975	1.0878	2.3414	2.3414	4.2018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.438	C2	C1	H6	178.112
C2	C3	Cl4	110.887	C2	C3	Cl5	110.887
C2	C3	H7	110.081	Cl4	C3	Cl5	111.138
Cl4	C3	H7	106.843	Cl5	C3	H7	106.843

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

using model chemistry: CCD/6-311G**

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/6-311G**

States and conformations

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