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	hartrees
Energy at 0K	-1035.512726
Energy at 298.15K
HF Energy	-1035.251288
Nuclear repulsion energy	239.069751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3495	67.56
2	A'	3176	3176	0.39
3	A'	2204	2204	17.71
4	A'	1283	1283	38.21
5	A'	1014	1014	53.59
6	A'	709	709	52.13
7	A'	641	641	19.84
8	A'	445	445	5.35
9	A'	269	269	0.40
10	A'	190	190	3.09
11	A"	1245	1245	24.54
12	A"	742	742	205.09
13	A"	626	626	7.81
14	A"	432	432	0.00
15	A"	130	130	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.626	2.020	0.000
C2	-0.734	1.212	0.000
C3	0.382	0.300	0.000
Cl4	0.382	-0.727	1.486
Cl5	0.382	-0.727	-1.486
H6	-2.434	2.709	0.000
H7	1.327	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2040	2.6436	3.7129	3.7129	1.0615	3.1852
C2	1.2040		1.4405	2.6853	2.6853	2.2652	2.0967
C3	2.6436	1.4405		1.8065	1.8065	3.7051	1.0829
Cl4	3.7129	2.6853	1.8065		2.9716	4.6840	2.3495
Cl5	3.7129	2.6853	1.8065	2.9716		4.6840	2.3495
H6	1.0615	2.2652	3.7051	4.6840	4.6840		4.2054
H7	3.1852	2.0967	1.0829	2.3495	2.3495	4.2054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.086	C2	C1	H6	178.312
C2	C3	Cl4	111.089	C2	C3	Cl5	111.089
C2	C3	H7	111.602	Cl4	C3	Cl5	110.671
Cl4	C3	H7	106.087	Cl5	C3	H7	106.087

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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: B2PLYP=FULLultrafine/TZVP

States and conformations

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