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	hartrees
Energy at 0K	-1035.719551
Energy at 298.15K	-1035.720583
HF Energy	-1035.719551
Nuclear repulsion energy	216.288988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2980	5.54
2	A'	2393	2278	80.39
3	A'	1479	1409	2.57
4	A'	1321	1258	53.24
5	A'	1130	1076	0.30
6	A'	744	709	71.79
7	A'	631	601	24.64
8	A'	427	407	0.25
9	A'	266	253	0.98
10	A'	80	76	1.13
11	A"	3186	3034	0.02
12	A"	1215	1157	0.51
13	A"	925	881	0.44
14	A"	329	313	0.66
15	A"	180	171	7.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	0.224	0.000
C2	0.000	0.522	0.000
C3	-1.409	0.885	0.000
Cl4	2.761	-0.185	0.000
Cl5	-2.481	-0.563	0.000
H6	-1.661	1.464	0.889
H7	-1.661	1.464	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2053	2.6600	1.6450	3.7324	3.2142	3.2142
C2	1.2053		1.4547	2.8503	2.7075	2.1064	2.1064
C3	2.6600	1.4547		4.3050	1.8017	1.0904	1.0904
Cl4	1.6450	2.8503	4.3050		5.2552	4.8028	4.8028
Cl5	3.7324	2.7075	1.8017	5.2552		2.3601	2.3601
H6	3.2142	2.1064	1.0904	4.8028	2.3601		1.7778
H7	3.2142	2.1064	1.0904	4.8028	2.3601	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.852	C2	C1	Cl4	179.888
C2	C3	Cl5	112.054	C2	C3	H6	110.902
C2	C3	H7	110.902	Cl5	C3	H6	106.789
Cl5	C3	H7	106.789	H6	C3	H7	109.222

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.418
2	C	0.150
3	C	-0.503
4	Cl	0.323
5	Cl	-0.019
6	H	0.234
7	H	0.234

	x	y	z	Total
	0.521	1.695	0.000	1.773
CHELPG
AIM
ESP

	x	y	z
x	13.513	-0.455	0.000
y	-0.455	6.350	0.000
z	0.000	0.000	5.090

<r²>	304.503
(<r²>)^1/2	17.450

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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