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	hartrees
Energy at 0K	-1034.882310
Energy at 298.15K	-1034.883592
HF Energy	-1033.747742
Nuclear repulsion energy	241.811077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3492	60.97
2	A'	3165	3165	1.15
3	A'	2238	2238	9.96
4	A'	1312	1312	25.56
5	A'	1028	1028	37.39
6	A'	737	737	32.06
7	A'	702	702	21.69
8	A'	473	473	3.40
9	A'	282	282	0.32
10	A'	209	209	2.69
11	A"	1259	1259	19.54
12	A"	821	821	137.41
13	A"	708	708	23.82
14	A"	480	480	1.45
15	A"	151	151	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	1.983	0.000
C2	-0.740	1.204	0.000
C3	0.387	0.291	0.000
Cl4	0.387	-0.717	1.458
Cl5	0.387	-0.717	-1.458
H6	-2.466	2.666	0.000
H7	1.324	0.837	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1998	2.6506	3.6847	3.6847	1.0620	3.1894
C2	1.1998		1.4510	2.6621	2.6621	2.2618	2.0963
C3	2.6506	1.4510		1.7722	1.7722	3.7126	1.0842
Cl4	3.6847	2.6621	1.7722		2.9158	4.6595	2.3274
Cl5	3.6847	2.6621	1.7722	2.9158		4.6595	2.3274
H6	1.0620	2.2618	3.7126	4.6595	4.6595		4.2080
H7	3.1894	2.0963	1.0842	2.3274	2.3274	4.2080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.516	C2	C1	H6	179.509
C2	C3	Cl4	110.973	C2	C3	Cl5	110.973
C2	C3	H7	110.731	Cl4	C3	Cl5	110.702
Cl4	C3	H7	106.645	Cl5	C3	H7	106.645

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

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

States and conformations

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