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	hartrees
Energy at 0K	-1034.571071
Energy at 298.15K	-1034.572296
HF Energy	-1033.668759
Nuclear repulsion energy	217.312359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2966	6.14
2	A'	2395	2255	55.23
3	A'	1517	1428	1.11
4	A'	1336	1258	50.57
5	A'	1146	1079	0.25
6	A'	772	727	50.92
7	A'	642	605	19.42
8	A'	456	429	0.02
9	A'	297	280	0.80
10	A'	97	91	0.91
11	A"	3206	3019	0.13
12	A"	1245	1172	0.28
13	A"	942	887	0.26
14	A"	381	358	0.19
15	A"	187	176	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.216	0.000
C2	0.000	0.513	0.000
C3	-1.403	0.885	0.000
Cl4	2.749	-0.192	0.000
Cl5	-2.470	-0.551	0.000
H6	-1.650	1.467	0.884
H7	-1.650	1.467	-0.884

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2003	2.6512	1.6379	3.7134	3.2030	3.2030
C2	1.2003		1.4509	2.8381	2.6898	2.1009	2.1009
C3	2.6512	1.4509		4.2891	1.7889	1.0870	1.0870
Cl4	1.6379	2.8381	4.2891		5.2318	4.7841	4.7841
Cl5	3.7134	2.6898	1.7889	5.2318		2.3502	2.3502
H6	3.2030	2.1009	1.0870	4.7841	2.3502		1.7682
H7	3.2030	2.1009	1.0870	4.7841	2.3502	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.503	C2	C1	Cl4	179.901
C2	C3	Cl5	111.818	C2	C3	H6	110.932
C2	C3	H7	110.932	Cl5	C3	H6	107.070
Cl5	C3	H7	107.070	H6	C3	H7	108.841

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

using model chemistry: CCSD=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 CH2ClCCCl (1,3-dichloropropyne)

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

States and conformations

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