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	hartrees
Energy at 0K	-1034.423561
Energy at 298.15K	-1034.424364
HF Energy	-1033.702057
Nuclear repulsion energy	214.501956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3025	7.22
2	A'	2245	2176	79.59
3	A'	1462	1417	1.41
4	A'	1283	1244	51.07
5	A'	1138	1103	0.34
6	A'	726	704	65.28
7	A'	627	607	19.26
8	A'	366	355	0.46
9	A'	253	245	0.76
10	A'	77	75	1.32
11	A"	3189	3091	0.01
12	A"	1191	1155	0.34
13	A"	911	883	0.10
14	A"	245	238	0.38
15	A"	152	147	6.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.195	0.195	0.000
C2	0.000	0.494	0.000
C3	-1.394	0.924	0.000
Cl4	2.786	-0.255	0.000
Cl5	-2.524	-0.492	0.000
H6	-1.629	1.509	0.898
H7	-1.629	1.509	-0.898

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2319	2.6895	1.6531	3.7822	3.2415	3.2415
C2	1.2319		1.4586	2.8846	2.7097	2.1190	2.1190
C3	2.6895	1.4586		4.3426	1.8122	1.0970	1.0970
Cl4	1.6531	2.8846	4.3426		5.3150	4.8380	4.8380
Cl5	3.7822	2.7097	1.8122	5.3150		2.3693	2.3693
H6	3.2415	2.1190	1.0970	4.8380	2.3693		1.7954
H7	3.2415	2.1190	1.0970	4.8380	2.3693	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.851	C2	C1	Cl4	178.208
C2	C3	Cl5	111.420	C2	C3	H6	111.234
C2	C3	H7	111.234	Cl5	C3	H6	106.448
Cl5	C3	H7	106.448	H6	C3	H7	109.839

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

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVDZ

States and conformations

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