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	hartrees
Energy at 0K	-1035.796956
Energy at 298.15K	-1035.798122
HF Energy	-1035.796956
Nuclear repulsion energy	216.999265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	2974	6.20
2	A'	2340	2258	89.06
3	A'	1463	1412	2.71
4	A'	1278	1233	50.48
5	A'	1132	1092	0.85
6	A'	712	687	71.05
7	A'	635	612	28.96
8	A'	448	433	1.17
9	A'	293	283	1.50
10	A'	92	89	1.19
11	A"	3131	3022	0.01
12	A"	1188	1147	0.19
13	A"	912	880	0.27
14	A"	379	366	0.04
15	A"	183	177	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.231	0.000
C2	0.000	0.518	0.000
C3	-1.396	0.872	0.000
Cl4	2.751	-0.162	0.000
Cl5	-2.474	-0.580	0.000
H6	-1.661	1.446	0.886
H7	-1.661	1.446	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2008	2.6413	1.6330	3.7294	3.2024	3.2024
C2	1.2008		1.4405	2.8338	2.7069	2.0993	2.0993
C3	2.6413	1.4405		4.2743	1.8087	1.0888	1.0888
Cl4	1.6330	2.8338	4.2743		5.2419	4.7790	4.7790
Cl5	3.7294	2.7069	1.8087	5.2419		2.3566	2.3566
H6	3.2024	2.0993	1.0888	4.7790	2.3566		1.7729
H7	3.2024	2.0993	1.0888	4.7790	2.3566	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.589	C2	C1	Cl4	179.911
C2	C3	Cl5	112.341	C2	C3	H6	111.438
C2	C3	H7	111.438	Cl5	C3	H6	106.163
Cl5	C3	H7	106.163	H6	C3	H7	109.009

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

using model chemistry: B3PW91/aug-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	0.057
2	C	0.249
3	C	-0.361
4	Cl	-0.134
5	Cl	-0.243
6	H	0.216
7	H	0.216

	x	y	z	Total
	0.648	1.542	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	15.268	-0.303	0.000
y	-0.303	7.896	0.000
z	0.000	0.000	6.799

<r²>	302.404
(<r²>)^1/2	17.390

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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