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	hartrees
Energy at 0K	-1035.839901
Energy at 298.15K	-1035.840835
HF Energy	-1035.839901
Nuclear repulsion energy	215.322620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2968	10.96
2	A'	2335	2239	105.65
3	A'	1491	1429	0.76
4	A'	1293	1239	67.91
5	A'	1128	1081	0.59
6	A'	683	655	88.16
7	A'	625	599	36.24
8	A'	396	379	2.44
9	A'	266	255	0.58
10	A'	92	89	1.13
11	A"	3153	3023	1.42
12	A"	1194	1145	0.13
13	A"	914	876	0.72
14	A"	283	271	0.25
15	A"	183	176	6.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.235	0.000
C2	0.000	0.520	0.000
C3	-1.403	0.875	0.000
Cl4	2.773	-0.155	0.000
Cl5	-2.497	-0.590	0.000
H6	-1.672	1.446	0.890
H7	-1.672	1.446	-0.890

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2109	2.6585	1.6433	3.7656	3.2214	3.2214
C2	1.2109		1.4476	2.8542	2.7324	2.1089	2.1089
C3	2.6585	1.4476		4.3017	1.8283	1.0914	1.0914
Cl4	1.6433	2.8542	4.3017		5.2882	4.8083	4.8083
Cl5	3.7656	2.7324	1.8283	5.2882		2.3704	2.3704
H6	3.2214	2.1089	1.0914	4.8083	2.3704		1.7807
H7	3.2214	2.1089	1.0914	4.8083	2.3704	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.362	C2	C1	Cl4	179.832
C2	C3	Cl5	112.527	C2	C3	H6	111.557
C2	C3	H7	111.557	Cl5	C3	H6	105.772
Cl5	C3	H7	105.772	H6	C3	H7	109.329

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

using model chemistry: TPSSh/6-31G**

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	-0.251
2	C	0.221
3	C	-0.462
4	Cl	0.136
5	Cl	-0.061
6	H	0.208
7	H	0.208

	x	y	z	Total
	0.765	1.724	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	13.127	-0.293	0.000
y	-0.293	5.363	0.000
z	0.000	0.000	3.951

<r²>	306.824
(<r²>)^1/2	17.516

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

using model chemistry: TPSSh/6-31G**

States and conformations

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