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	hartrees
Energy at 0K	-1034.570574
Energy at 298.15K	-1034.571838
HF Energy	-1033.666883
Nuclear repulsion energy	241.515997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3328	63.91
2	A'	3202	3015	0.64
3	A'	2264	2131	18.31
4	A'	1322	1245	25.91
5	A'	1036	975	41.33
6	A'	739	696	30.29
7	A'	666	627	24.75
8	A'	475	447	3.38
9	A'	282	266	0.28
10	A'	214	202	2.20
11	A"	1267	1193	22.24
12	A"	821	773	144.48
13	A"	678	638	23.67
14	A"	485	456	0.53
15	A"	156	147	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	1.970	0.000
C2	-0.742	1.200	0.000
C3	0.390	0.297	0.000
Cl4	0.390	-0.714	1.462
Cl5	0.390	-0.714	-1.462
H6	-2.484	2.642	0.000
H7	1.327	0.843	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2004	2.6480	3.6817	3.6817	1.0614	3.1951
C2	1.2004		1.4478	2.6614	2.6614	2.2617	2.0991
C3	2.6480	1.4478		1.7778	1.7778	3.7094	1.0843
Cl4	3.6817	2.6614	1.7778		2.9243	4.6543	2.3324
Cl5	3.6817	2.6614	1.7778	2.9243		4.6543	2.3324
H6	1.0614	2.2617	3.7094	4.6543	4.6543		4.2143
H7	3.1951	2.0991	1.0843	2.3324	2.3324	4.2143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.732	C2	C1	H6	179.456
C2	C3	Cl4	110.783	C2	C3	Cl5	110.783
C2	C3	H7	111.180	Cl4	C3	Cl5	110.666
Cl4	C3	H7	106.639	Cl5	C3	H7	106.639

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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