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	hartrees
Energy at 0K	-1034.898708
Energy at 298.15K	-1034.899933
HF Energy	-1033.775852
Nuclear repulsion energy	242.141748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3347	67.58
2	A'	3178	3042	1.34
3	A'	2156	2063	15.31
4	A'	1291	1236	26.09
5	A'	1031	986	42.63
6	A'	732	700	28.99
7	A'	674	645	26.99
8	A'	471	451	4.17
9	A'	276	264	0.31
10	A'	209	200	2.74
11	A"	1236	1183	16.03
12	A"	797	763	147.93
13	A"	675	646	24.60
14	A"	474	453	0.59
15	A"	151	144	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.669	1.962	0.000
C2	-0.737	1.192	0.000
C3	0.390	0.299	0.000
Cl4	0.390	-0.711	1.457
Cl5	0.390	-0.711	-1.457
H6	-2.492	2.628	0.000
H7	1.328	0.837	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2083	2.6465	3.6750	3.6750	1.0595	3.2008
C2	1.2083		1.4383	2.6490	2.6490	2.2678	2.0951
C3	2.6465	1.4383		1.7729	1.7729	3.7060	1.0814
Cl4	3.6750	2.6490	1.7729		2.9143	4.6458	2.3238
Cl5	3.6750	2.6490	1.7729	2.9143		4.6458	2.3238
H6	1.0595	2.2678	3.7060	4.6458	4.6458		4.2192
H7	3.2008	2.0951	1.0814	2.3238	2.3238	4.2192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.891	C2	C1	H6	179.473
C2	C3	Cl4	110.732	C2	C3	Cl5	110.732
C2	C3	H7	111.721	Cl4	C3	Cl5	110.552
Cl4	C3	H7	106.473	Cl5	C3	H7	106.473

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

using model chemistry: MP2=FULL/cc-pVQZ

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: MP2=FULL/cc-pVQZ

States and conformations

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