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	hartrees
Energy at 0K	-1034.634671
Energy at 298.15K	-1034.635924
HF Energy	-1033.749603
Nuclear repulsion energy	240.808925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3485	59.95
2	A'	3175	3175	0.54
3	A'	2227	2227	10.28
4	A'	1304	1304	26.60
5	A'	1019	1019	41.51
6	A'	729	729	36.66
7	A'	696	696	21.36
8	A'	469	469	4.00
9	A'	278	278	0.31
10	A'	213	213	2.76
11	A"	1251	1251	19.82
12	A"	800	800	146.36
13	A"	702	702	23.60
14	A"	475	475	1.12
15	A"	153	153	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	1.980	0.000
C2	-0.744	1.206	0.000
C3	0.390	0.295	0.000
Cl4	0.390	-0.717	1.466
Cl5	0.390	-0.717	-1.466
H6	-2.485	2.657	0.000
H7	1.327	0.839	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2038	2.6585	3.6952	3.6952	1.0626	3.2024
C2	1.2038		1.4549	2.6711	2.6711	2.2664	2.1031
C3	2.6585	1.4549		1.7818	1.7818	3.7211	1.0829
Cl4	3.6952	2.6711	1.7818		2.9327	4.6693	2.3344
Cl5	3.6952	2.6711	1.7818	2.9327		4.6693	2.3344
H6	1.0626	2.2664	3.7211	4.6693	4.6693		4.2229
H7	3.2024	2.1031	1.0829	2.3344	2.3344	4.2229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.673	C2	C1	H6	179.472
C2	C3	Cl4	110.826	C2	C3	Cl5	110.826
C2	C3	H7	111.090	Cl4	C3	Cl5	110.763
Cl4	C3	H7	106.589	Cl5	C3	H7	106.589

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

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

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