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	hartrees
Energy at 0K	-1035.660658
Energy at 298.15K
HF Energy	-1035.268632
Nuclear repulsion energy	240.416893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3488	65.98
2	A'	3158	3158	0.73
3	A'	2194	2194	13.64
4	A'	1287	1287	28.83
5	A'	1011	1011	50.27
6	A'	714	714	48.04
7	A'	692	692	16.55
8	A'	463	463	5.68
9	A'	271	271	0.28
10	A'	213	213	2.99
11	A"	1229	1229	17.65
12	A"	748	748	178.99
13	A"	698	698	16.18
14	A"	467	467	0.03
15	A"	153	153	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	1.985	0.000
C2	-0.735	1.208	0.000
C3	0.387	0.300	0.000
Cl4	0.387	-0.719	1.473
Cl5	0.387	-0.719	-1.473
H6	-2.468	2.665	0.000
H7	1.331	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2034	2.6463	3.6940	3.6940	1.0604	3.2001
C2	1.2034		1.4431	2.6721	2.6721	2.2638	2.1001
C3	2.6463	1.4431		1.7910	1.7910	3.7067	1.0824
Cl4	3.6940	2.6721	1.7910		2.9458	4.6655	2.3364
Cl5	3.6940	2.6721	1.7910	2.9458		4.6655	2.3364
H6	1.0604	2.2638	3.7067	4.6655	4.6655		4.2185
H7	3.2001	2.1001	1.0824	2.3364	2.3364	4.2185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.718	C2	C1	H6	179.564
C2	C3	Cl4	110.970	C2	C3	Cl5	110.970
C2	C3	H7	111.719	Cl4	C3	Cl5	110.654
Cl4	C3	H7	106.164	Cl5	C3	H7	106.164

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

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