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	hartrees
Energy at 0K	-1033.894189
Energy at 298.15K	-1033.895308
HF Energy	-1033.557589
Nuclear repulsion energy	233.421181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3307	49.13
2	A'	3262	3060	0.34
3	A'	2278	2137	29.53
4	A'	1333	1250	29.50
5	A'	1048	983	59.92
6	A'	721	676	74.46
7	A'	671	629	10.48
8	A'	443	416	5.20
9	A'	265	248	0.20
10	A'	210	197	3.85
11	A"	1270	1191	28.77
12	A"	736	690	213.20
13	A"	681	639	7.04
14	A"	449	421	0.67
15	A"	143	134	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	2.060	0.000
C2	-0.737	1.254	0.000
C3	0.385	0.335	0.000
Cl4	0.385	-0.749	1.527
Cl5	0.385	-0.749	-1.527
H6	-2.458	2.747	0.000
H7	1.347	0.834	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2122	2.6616	3.7856	3.7856	1.0666	3.2310
C2	1.2122		1.4500	2.7571	2.7571	2.2786	2.1258
C3	2.6616	1.4500		1.8728	1.8728	3.7282	1.0840
Cl4	3.7856	2.7571	1.8728		3.0545	4.7578	2.4008
Cl5	3.7856	2.7571	1.8728	3.0545		4.7578	2.4008
H6	1.0666	2.2786	3.7282	4.7578	4.7578		4.2588
H7	3.2310	2.1258	1.0840	2.4008	2.4008	4.2588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.645	C2	C1	H6	178.462
C2	C3	Cl4	111.517	C2	C3	Cl5	111.517
C2	C3	H7	113.268	Cl4	C3	Cl5	109.275
Cl4	C3	H7	105.450	Cl5	C3	H7	105.450

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

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