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	hartrees
Energy at 0K	-1034.463475
Energy at 298.15K	-1034.464938
HF Energy	-1033.748626
Nuclear repulsion energy	242.701068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3296	70.05
2	A'	3259	3004	1.83
3	A'	2335	2152	9.75
4	A'	1358	1252	28.15
5	A'	1053	971	41.58
6	A'	778	718	49.15
7	A'	759	700	9.02
8	A'	495	456	4.28
9	A'	293	270	0.31
10	A'	226	209	3.02
11	A"	1304	1202	22.59
12	A"	853	786	149.57
13	A"	782	721	25.79
14	A"	506	467	1.79
15	A"	162	149	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	1.974	0.000
C2	-0.739	1.203	0.000
C3	0.386	0.289	0.000
Cl4	0.386	-0.714	1.454
Cl5	0.386	-0.714	-1.454
H6	-2.451	2.654	0.000
H7	1.315	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1872	2.6365	3.6676	3.6676	1.0564	3.1704
C2	1.1872		1.4494	2.6562	2.6562	2.2436	2.0876
C3	2.6365	1.4494		1.7665	1.7665	3.6928	1.0769
Cl4	3.6676	2.6562	1.7665		2.9086	4.6369	2.3173
Cl5	3.6676	2.6562	1.7665	2.9086		4.6369	2.3173
H6	1.0564	2.2436	3.6928	4.6369	4.6369		4.1835
H7	3.1704	2.0876	1.0769	2.3173	2.3173	4.1835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.658	C2	C1	H6	179.612
C2	C3	Cl4	110.989	C2	C3	Cl5	110.989
C2	C3	H7	110.586	Cl4	C3	Cl5	110.825
Cl4	C3	H7	106.638	Cl5	C3	H7	106.638

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

using model chemistry: CISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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