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	hartrees
Energy at 0K	-1034.409570
Energy at 298.15K	-1034.410250
HF Energy	-1033.651179
Nuclear repulsion energy	215.118380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3140	3140
2	A'	2314	2314
3	A'	1509	1509
4	A'	1348	1348
5	A'	1122	1122
6	A'	738	738
7	A'	624	624
8	A'	365	365
9	A'	226	226
10	A'	89	89
11	A"	3201	3201
12	A"	1219	1219
13	A"	938	938
14	A"	170	170
15	A"	154	154

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	0.227	0.000
C2	0.000	0.484	0.000
C3	-1.405	0.884	0.000
Cl4	2.786	-0.203	0.000
Cl5	-2.517	-0.533	0.000
H6	-1.635	1.471	0.887
H7	-1.635	1.471	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2169	2.6759	1.6530	3.7840	3.2109	3.2109
C2	1.2169		1.4605	2.8689	2.7151	2.1055	2.1055
C3	2.6759	1.4605		4.3288	1.8021	1.0881	1.0881
Cl4	1.6530	2.8689	4.3288		5.3133	4.8090	4.8090
Cl5	3.7840	2.7151	1.8021	5.3133		2.3629	2.3629
H6	3.2109	2.1055	1.0881	4.8090	2.3629		1.7736
H7	3.2109	2.1055	1.0881	4.8090	2.3629	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.280	C2	C1	Cl4	177.123
C2	C3	Cl5	112.230	C2	C3	H6	110.563
C2	C3	H7	110.563	Cl5	C3	H6	107.082
Cl5	C3	H7	107.082	H6	C3	H7	109.175

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

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