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	hartrees
Energy at 0K	-1034.461429
Energy at 298.15K	-1034.462549
HF Energy	-1033.705032
Nuclear repulsion energy	238.520654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3475	57.19
2	A'	3164	3164	0.70
3	A'	2209	2209	12.78
4	A'	1277	1277	29.97
5	A'	1016	1016	42.15
6	A'	717	717	33.64
7	A'	642	642	23.13
8	A'	453	453	3.31
9	A'	275	275	0.35
10	A'	194	194	2.37
11	A"	1231	1231	20.60
12	A"	781	781	151.21
13	A"	650	650	17.99
14	A"	452	452	0.46
15	A"	143	143	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.687	2.000	0.000
C2	-0.751	1.215	0.000
C3	0.395	0.302	0.000
Cl4	0.395	-0.725	1.478
Cl5	0.395	-0.725	-1.478
H6	-2.518	2.682	0.000
H7	1.344	0.849	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2212	2.6868	3.7341	3.7341	1.0749	3.2423
C2	1.2212		1.4658	2.6946	2.6946	2.2961	2.1272
C3	2.6868	1.4658		1.7992	1.7992	3.7617	1.0953
Cl4	3.7341	2.6946	1.7992		2.9555	4.7196	2.3579
Cl5	3.7341	2.6946	1.7992	2.9555		4.7196	2.3579
H6	1.0749	2.2961	3.7617	4.7196	4.7196		4.2750
H7	3.2423	2.1272	1.0953	2.3579	2.3579	4.2750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.545	C2	C1	H6	179.363
C2	C3	Cl4	110.826	C2	C3	Cl5	110.826
C2	C3	H7	111.497	Cl4	C3	Cl5	110.433
Cl4	C3	H7	106.548	Cl5	C3	H7	106.548

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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