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	hartrees
Energy at 0K	-1035.973394
Energy at 298.15K	-1035.974494
HF Energy	-1035.973394
Nuclear repulsion energy	216.630354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3074	7.34
2	A'	2310	2310	95.46
3	A'	1479	1479	1.78
4	A'	1274	1274	56.58
5	A'	1124	1124	0.53
6	A'	689	689	77.27
7	A'	627	627	33.10
8	A'	432	432	1.97
9	A'	289	289	1.50
10	A'	91	91	1.23
11	A"	3124	3124	0.06
12	A"	1185	1185	0.25
13	A"	912	912	0.12
14	A"	358	358	0.02
15	A"	182	182	7.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	0.236	0.000
C2	0.000	0.523	0.000
C3	-1.399	0.877	0.000
Cl4	2.753	-0.157	0.000
Cl5	-2.475	-0.590	0.000
H6	-1.670	1.443	0.888
H7	-1.670	1.443	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2029	2.6458	1.6326	3.7353	3.2097	3.2097
C2	1.2029		1.4429	2.8355	2.7136	2.1035	2.1035
C3	2.6458	1.4429		4.2784	1.8195	1.0878	1.0878
Cl4	1.6326	2.8355	4.2784		5.2452	4.7866	4.7866
Cl5	3.7353	2.7136	1.8195	5.2452		2.3604	2.3604
H6	3.2097	2.1035	1.0878	4.7866	2.3604		1.7769
H7	3.2097	2.1035	1.0878	4.7866	2.3604	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.627	C2	C1	Cl4	179.892
C2	C3	Cl5	112.053	C2	C3	H6	111.675
C2	C3	H7	111.675	Cl5	C3	H6	105.795
Cl5	C3	H7	105.795	H6	C3	H7	109.519

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.217
2	C	0.394
3	C	-0.773
4	Cl	-0.106
5	Cl	-0.112
6	H	0.407
7	H	0.407

	x	y	z	Total
	0.703	1.564	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	15.610	-0.272	0.000
y	-0.272	8.014	0.000
z	0.000	0.000	6.894

<r²>	303.049
(<r²>)^1/2	17.408

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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