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	hartrees
Energy at 0K	-1029.334403
Energy at 298.15K	-1029.335808
HF Energy	-1028.850951
Nuclear repulsion energy	215.438743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	2979	5.61
2	A'	2456	2295	45.45
3	A'	1587	1483	2.66
4	A'	1388	1297	37.20
5	A'	1110	1037	6.36
6	A'	744	695	56.52
7	A'	651	609	26.35
8	A'	507	474	0.74
9	A'	320	299	0.81
10	A'	102	95	1.15
11	A"	3241	3028	0.20
12	A"	1308	1222	0.07
13	A"	970	906	0.86
14	A"	483	452	0.72
15	A"	197	184	6.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	0.235	0.000
C2	0.000	0.507	0.000
C3	-1.415	0.877	0.000
Cl4	2.775	-0.151	0.000
Cl5	-2.491	-0.591	0.000
H6	-1.668	1.448	0.889
H7	-1.668	1.448	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1982	2.6608	1.6537	3.7498	3.2097	3.2097
C2	1.1982		1.4628	2.8519	2.7221	2.1119	2.1119
C3	2.6608	1.4628		4.3145	1.8199	1.0868	1.0868
Cl4	1.6537	2.8519	4.3145		5.2840	4.8054	4.8054
Cl5	3.7498	2.7221	1.8199	5.2840		2.3717	2.3717
H6	3.2097	2.1119	1.0868	4.8054	2.3717		1.7787
H7	3.2097	2.1119	1.0868	4.8054	2.3717	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.476	C2	C1	Cl4	179.622
C2	C3	Cl5	111.576	C2	C3	H6	110.995
C2	C3	H7	110.995	Cl5	C3	H6	106.629
Cl5	C3	H7	106.629	H6	C3	H7	109.834

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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