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	hartrees
Energy at 0K	-1034.466484
Energy at 298.15K	-1034.467222
HF Energy	-1033.702144
Nuclear repulsion energy	213.262181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3086	2970
2	A'	2279	2194
3	A'	1452	1398
4	A'	1276	1228
5	A'	1109	1067
6	A'	705	679
7	A'	613	590
8	A'	356	343
9	A'	245	236
10	A'	79	76
11	A"	3148	3030
12	A"	1178	1134
13	A"	904	870
14	A"	228	219
15	A"	152	146

Atom	x (Å)	y (Å)	z (Å)
C1	1.196	0.210	0.000
C2	0.000	0.490	0.000
C3	-1.408	0.913	0.000
Cl4	2.806	-0.226	0.000
Cl5	-2.537	-0.520	0.000
H6	-1.647	1.497	0.902
H7	-1.647	1.497	-0.902

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2281	2.6976	1.6682	3.8039	3.2478	3.2478
C2	1.2281		1.4707	2.8959	2.7308	2.1304	2.1304
C3	2.6976	1.4707		4.3657	1.8243	1.1002	1.1002
Cl4	1.6682	2.8959	4.3657		5.3515	4.8587	4.8587
Cl5	3.8039	2.7308	1.8243	5.3515		2.3819	2.3819
H6	3.2478	2.1304	1.1002	4.8587	2.3819		1.8036
H7	3.2478	2.1304	1.1002	4.8587	2.3819	1.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.432	C2	C1	Cl4	178.022
C2	C3	Cl5	111.494	C2	C3	H6	111.099
C2	C3	H7	111.099	Cl5	C3	H6	106.421
Cl5	C3	H7	106.421	H6	C3	H7	110.105

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD(T)/aug-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 CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)