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	hartrees
Energy at 0K	-1034.350528
Energy at 298.15K	-1034.351597
HF Energy	-1033.651420
Nuclear repulsion energy	239.750930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3323	55.66
2	A'	3206	3031	0.46
3	A'	2227	2106	12.83
4	A'	1314	1242	31.43
5	A'	1024	968	44.57
6	A'	729	690	36.67
7	A'	623	589	32.54
8	A'	446	422	2.58
9	A'	278	263	0.59
10	A'	191	180	2.35
11	A"	1297	1226	27.79
12	A"	804	760	168.45
13	A"	625	591	25.24
14	A"	441	417	0.52
15	A"	137	130	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.641	2.028	0.000
C2	-0.743	1.211	0.000
C3	0.386	0.286	0.000
Cl4	0.386	-0.727	1.472
Cl5	0.386	-0.727	-1.472
H6	-2.451	2.719	0.000
H7	1.324	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2136	2.6720	3.7230	3.7230	1.0649	3.1968
C2	1.2136		1.4593	2.6827	2.6827	2.2782	2.1014
C3	2.6720	1.4593		1.7870	1.7870	3.7369	1.0858
Cl4	3.7230	2.6827	1.7870		2.9450	4.6994	2.3406
Cl5	3.7230	2.6827	1.7870	2.9450		4.6994	2.3406
H6	1.0649	2.2782	3.7369	4.6994	4.6994		4.2204
H7	3.1968	2.1014	1.0858	2.3406	2.3406	4.2204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.054	C2	C1	H6	178.137
C2	C3	Cl4	111.054	C2	C3	Cl5	111.054
C2	C3	H7	110.461	Cl4	C3	Cl5	110.969
Cl4	C3	H7	106.557	Cl5	C3	H7	106.557

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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