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	hartrees
Energy at 0K	-1034.395863
Energy at 298.15K	-1034.397069
HF Energy	-1033.694475
Nuclear repulsion energy	238.391653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3334	59.62
2	A'	3169	3040	1.14
3	A'	2209	2119	16.41
4	A'	1292	1239	34.31
5	A'	1017	976	45.29
6	A'	722	693	35.09
7	A'	665	638	17.95
8	A'	462	443	3.65
9	A'	279	267	0.28
10	A'	215	206	2.77
11	A"	1240	1190	22.53
12	A"	795	762	154.72
13	A"	667	640	16.88
14	A"	466	448	0.60
15	A"	150	144	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.667	2.025	0.000
C2	-0.751	1.214	0.000
C3	0.391	0.293	0.000
Cl4	0.391	-0.728	1.479
Cl5	0.391	-0.728	-1.479
H6	-2.490	2.721	0.000
H7	1.341	0.846	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2224	2.6893	3.7417	3.7417	1.0780	3.2299
C2	1.2224		1.4676	2.6955	2.6955	2.3003	2.1242
C3	2.6893	1.4676		1.7975	1.7975	3.7673	1.0986
Cl4	3.7417	2.6955	1.7975		2.9581	4.7310	2.3596
Cl5	3.7417	2.6955	1.7975	2.9581		4.7310	2.3596
H6	1.0780	2.3003	3.7673	4.7310	4.7310		4.2644
H7	3.2299	2.1242	1.0986	2.3596	2.3596	4.2644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.326	C2	C1	H6	178.701
C2	C3	Cl4	110.886	C2	C3	Cl5	110.886
C2	C3	H7	110.926	Cl4	C3	Cl5	110.739
Cl4	C3	H7	106.620	Cl5	C3	H7	106.620

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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