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	hartrees
Energy at 0K	-1034.445722
Energy at 298.15K	-1034.446959
HF Energy	-1033.720697
Nuclear repulsion energy	240.025539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3328	55.83
2	A'	3176	3030	1.82
3	A'	2215	2113	15.70
4	A'	1308	1248	38.49
5	A'	1022	975	42.64
6	A'	737	704	46.11
7	A'	694	662	8.63
8	A'	458	437	3.58
9	A'	290	276	0.46
10	A'	214	204	3.29
11	A"	1299	1239	28.23
12	A"	809	771	178.95
13	A"	694	663	9.56
14	A"	449	429	1.92
15	A"	144	138	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	2.025	0.000
C2	-0.748	1.204	0.000
C3	0.386	0.285	0.000
Cl4	0.386	-0.725	1.472
Cl5	0.386	-0.725	-1.472
H6	-2.443	2.720	0.000
H7	1.320	0.842	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2088	2.6664	3.7161	3.7161	1.0664	3.1837
C2	1.2088		1.4590	2.6779	2.6779	2.2749	2.0998
C3	2.6664	1.4590		1.7851	1.7851	3.7328	1.0880
Cl4	3.7161	2.6779	1.7851		2.9442	4.6946	2.3440
Cl5	3.7161	2.6779	1.7851	2.9442		4.6946	2.3440
H6	1.0664	2.2749	3.7328	4.6946	4.6946		4.2067
H7	3.1837	2.0998	1.0880	2.3440	2.3440	4.2067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.264	C2	C1	H6	177.977
C2	C3	Cl4	110.867	C2	C3	Cl5	110.867
C2	C3	H7	110.206	Cl4	C3	Cl5	111.103
Cl4	C3	H7	106.820	Cl5	C3	H7	106.820

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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