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	hartrees
Energy at 0K	-1034.482085
Energy at 298.15K	-1034.482621
HF Energy	-1033.727837
Nuclear repulsion energy	214.515233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3109	2994
2	A'	2250	2167
3	A'	1483	1428
4	A'	1336	1287
5	A'	1112	1071
6	A'	726	699
7	A'	619	597
8	A'	369	356
9	A'	248	239
10	A'	89	86
11	A"	3170	3052
12	A"	1203	1158
13	A"	931	896
14	A"	171	165
15	A"	53	51

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	0.226	0.000
C2	0.000	0.454	0.000
C3	-1.391	0.880	0.000
Cl4	2.798	-0.197	0.000
Cl5	-2.539	-0.526	0.000
H6	-1.614	1.468	0.890
H7	-1.614	1.468	-0.890

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2158	2.6668	1.6589	3.8083	3.1964	3.1964
C2	1.2158		1.4549	2.8731	2.7217	2.1030	2.1030
C3	2.6668	1.4549		4.3257	1.8154	1.0893	1.0893
Cl4	1.6589	2.8731	4.3257		5.3472	4.7988	4.7988
Cl5	3.8083	2.7217	1.8154	5.3472		2.3714	2.3714
H6	3.1964	2.1030	1.0893	4.7988	2.3714		1.7799
H7	3.1964	2.1030	1.0893	4.7988	2.3714	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	173.788	C2	C1	Cl4	176.013
C2	C3	Cl5	112.194	C2	C3	H6	110.681
C2	C3	H7	110.681	Cl5	C3	H6	106.776
Cl5	C3	H7	106.776	H6	C3	H7	109.573

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

using model chemistry: MP4/TZVP

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: MP4/TZVP

States and conformations

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