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	hartrees
Energy at 0K	-1034.404470
Energy at 298.15K	-1034.405746
HF Energy	-1033.695624
Nuclear repulsion energy	238.973984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3305	63.63
2	A'	3208	3017	0.65
3	A'	2275	2139	15.23
4	A'	1301	1224	33.80
5	A'	1029	968	44.33
6	A'	731	687	39.86
7	A'	692	651	14.57
8	A'	470	442	4.01
9	A'	282	265	0.27
10	A'	220	207	2.95
11	A"	1248	1173	21.19
12	A"	806	757	151.18
13	A"	694	652	18.18
14	A"	478	449	0.81
15	A"	154	144	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.659	2.018	0.000
C2	-0.749	1.213	0.000
C3	0.390	0.293	0.000
Cl4	0.390	-0.726	1.476
Cl5	0.390	-0.726	-1.476
H6	-2.479	2.713	0.000
H7	1.336	0.844	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2149	2.6791	3.7300	3.7300	1.0751	3.2171
C2	1.2149		1.4648	2.6908	2.6908	2.2899	2.1177
C3	2.6791	1.4648		1.7940	1.7940	3.7542	1.0951
Cl4	3.7300	2.6908	1.7940		2.9530	4.7166	2.3542
Cl5	3.7300	2.6908	1.7940	2.9530		4.7166	2.3542
H6	1.0751	2.2899	3.7542	4.7166	4.7166		4.2486
H7	3.2171	2.1177	1.0951	2.3542	2.3542	4.2486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.438	C2	C1	H6	178.787
C2	C3	Cl4	110.916	C2	C3	Cl5	110.916
C2	C3	H7	110.809	Cl4	C3	Cl5	110.776
Cl4	C3	H7	106.629	Cl5	C3	H7	106.629

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

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

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