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	hartrees
Energy at 0K	-1035.013161
Energy at 298.15K	-1035.014463
HF Energy	-1033.750022
Nuclear repulsion energy	241.312809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3496	59.77
2	A'	3178	3178	0.60
3	A'	2242	2242	10.09
4	A'	1311	1311	25.57
5	A'	1023	1023	40.55
6	A'	735	735	46.74
7	A'	719	719	10.48
8	A'	474	474	4.14
9	A'	280	280	0.31
10	A'	218	218	2.87
11	A"	1256	1256	19.53
12	A"	809	809	142.54
13	A"	727	727	24.65
14	A"	481	481	1.42
15	A"	155	155	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.661	1.977	0.000
C2	-0.743	1.203	0.000
C3	0.389	0.294	0.000
Cl4	0.389	-0.716	1.464
Cl5	0.389	-0.716	-1.464
H6	-2.477	2.653	0.000
H7	1.323	0.838	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2005	2.6529	3.6874	3.6874	1.0597	3.1940
C2	1.2005		1.4525	2.6659	2.6659	2.2602	2.0980
C3	2.6529	1.4525		1.7779	1.7779	3.7126	1.0806
Cl4	3.6874	2.6659	1.7779		2.9271	4.6590	2.3296
Cl5	3.6874	2.6659	1.7779	2.9271		4.6590	2.3296
H6	1.0597	2.2602	3.7126	4.6590	4.6590		4.2114
H7	3.1940	2.0980	1.0806	2.3296	2.3296	4.2114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.660	C2	C1	H6	179.499
C2	C3	Cl4	110.831	C2	C3	Cl5	110.831
C2	C3	H7	110.983	Cl4	C3	Cl5	110.813
Cl4	C3	H7	106.612	Cl5	C3	H7	106.612

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

using model chemistry: CCSD=FULL/Def2TZVPP

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=FULL/Def2TZVPP

States and conformations

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