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	hartrees
Energy at 0K	-1035.465245
Energy at 298.15K	-1035.466402
HF Energy	-1035.179576
Nuclear repulsion energy	240.191397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3523	68.51
2	A'	3171	3171	0.53
3	A'	2213	2213	25.14
4	A'	1286	1286	32.41
5	A'	1019	1019	51.74
6	A'	717	717	38.38
7	A'	646	646	23.68
8	A'	462	462	5.61
9	A'	271	271	0.21
10	A'	210	210	2.25
11	A"	1230	1230	21.98
12	A"	756	756	180.30
13	A"	657	657	16.60
14	A"	468	468	0.20
15	A"	154	154	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.656	1.984	0.000
C2	-0.735	1.208	0.000
C3	0.387	0.304	0.000
Cl4	0.387	-0.720	1.474
Cl5	0.387	-0.720	-1.474
H6	-2.473	2.662	0.000
H7	1.337	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2047	2.6454	3.6957	3.6957	1.0610	3.2074
C2	1.2047		1.4409	2.6733	2.6733	2.2656	2.1058
C3	2.6454	1.4409		1.7946	1.7946	3.7064	1.0858
Cl4	3.6957	2.6733	1.7946		2.9485	4.6673	2.3403
Cl5	3.6957	2.6733	1.7946	2.9485		4.6673	2.3403
H6	1.0610	2.2656	3.7064	4.6673	4.6673		4.2266
H7	3.2074	2.1058	1.0858	2.3403	2.3403	4.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.704	C2	C1	H6	179.533
C2	C3	Cl4	110.956	C2	C3	Cl5	110.956
C2	C3	H7	112.142	Cl4	C3	Cl5	110.469
Cl4	C3	H7	106.055	Cl5	C3	H7	106.055

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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