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	hartrees
Energy at 0K	-1035.512733
Energy at 298.15K	-1035.513758
HF Energy	-1035.251294
Nuclear repulsion energy	239.062297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3335	67.56
2	A'	3177	3031	0.39
3	A'	2204	2103	17.71
4	A'	1284	1225	38.20
5	A'	1015	968	53.65
6	A'	709	677	52.21
7	A'	641	612	19.77
8	A'	445	425	5.34
9	A'	269	257	0.40
10	A'	190	182	3.09
11	A"	1245	1188	24.55
12	A"	742	708	205.07
13	A"	626	597	7.81
14	A"	432	412	0.00
15	A"	130	124	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	-2.433	2.710	0.000
H7	1.327	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2040	2.6436	3.7131	3.7131	1.0615	3.1848
C2	1.2040		1.4405	2.6855	2.6855	2.2653	2.0966
C3	2.6436	1.4405		1.8065	1.8065	3.7051	1.0829
Cl4	3.7131	2.6855	1.8065		2.9718	4.6844	2.3495
Cl5	3.7131	2.6855	1.8065	2.9718		4.6844	2.3495
H6	1.0615	2.2653	3.7051	4.6844	4.6844		4.2049
H7	3.1848	2.0966	1.0829	2.3495	2.3495	4.2049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.059	C2	C1	H6	178.309
C2	C3	Cl4	111.094	C2	C3	Cl5	111.094
C2	C3	H7	111.589	Cl4	C3	Cl5	110.675
Cl4	C3	H7	106.085	Cl5	C3	H7	106.085

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

using model chemistry: B2PLYP=FULL/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=FULL/TZVP

States and conformations

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