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	hartrees
Energy at 0K	-1035.957650
Energy at 298.15K	-1035.958751
HF Energy	-1035.957650
Nuclear repulsion energy	216.345199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	2980	8.43
2	A'	2318	2245	96.99
3	A'	1479	1432	1.70
4	A'	1272	1232	55.03
5	A'	1123	1087	0.43
6	A'	686	665	78.12
7	A'	626	606	34.34
8	A'	431	417	1.82
9	A'	288	279	1.39
10	A'	92	89	1.23
11	A"	3127	3028	0.40
12	A"	1184	1146	0.25
13	A"	911	882	0.18
14	A"	358	347	0.09
15	A"	183	177	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.235	0.000
C2	0.000	0.524	0.000
C3	-1.398	0.880	0.000
Cl4	2.756	-0.160	0.000
Cl5	-2.479	-0.588	0.000
H6	-1.669	1.446	0.889
H7	-1.669	1.446	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2040	2.6469	1.6360	3.7395	3.2114	3.2114
C2	1.2040		1.4429	2.8399	2.7169	2.1043	2.1043
C3	2.6469	1.4429		4.2828	1.8229	1.0884	1.0884
Cl4	1.6360	2.8399	4.2828		5.2530	4.7914	4.7914
Cl5	3.7395	2.7169	1.8229	5.2530		2.3631	2.3631
H6	3.2114	2.1043	1.0884	4.7914	2.3631		1.7782
H7	3.2114	2.1043	1.0884	4.7914	2.3631	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.589	C2	C1	Cl4	179.924
C2	C3	Cl5	112.068	C2	C3	H6	111.702
C2	C3	H7	111.702	Cl5	C3	H6	105.744
Cl5	C3	H7	105.744	H6	C3	H7	109.546

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

using model chemistry: TPSSh/cc-pVTZ

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	0.053
2	C	-0.063
3	C	-0.107
4	Cl	0.029
5	Cl	-0.158
6	H	0.123
7	H	0.123

	x	y	z	Total
	0.718	1.580	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	14.382	-0.260	0.000
y	-0.260	6.713	0.000
z	0.000	0.000	5.269

<r²>	303.626
(<r²>)^1/2	17.425

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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