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	hartrees
Energy at 0K	-1035.953159
Energy at 298.15K	-1035.954297
HF Energy	-1035.953159
Nuclear repulsion energy	216.147424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2980	6.58
2	A'	2331	2255	93.21
3	A'	1474	1426	2.24
4	A'	1280	1238	55.04
5	A'	1118	1082	0.56
6	A'	685	662	69.71
7	A'	624	604	35.74
8	A'	443	429	1.99
9	A'	291	281	1.45
10	A'	93	90	1.17
11	A"	3126	3025	0.00
12	A"	1191	1152	0.19
13	A"	916	886	0.21
14	A"	377	365	0.04
15	A"	182	176	7.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.240	0.000
C2	0.000	0.524	0.000
C3	-1.399	0.874	0.000
Cl4	2.760	-0.149	0.000
Cl5	-2.481	-0.598	0.000
H6	-1.671	1.441	0.886
H7	-1.671	1.441	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1998	2.6417	1.6412	3.7424	3.2055	3.2055
C2	1.1998		1.4419	2.8409	2.7232	2.1023	2.1023
C3	2.6417	1.4419		4.2828	1.8273	1.0868	1.0868
Cl4	1.6412	2.8409	4.2828		5.2606	4.7906	4.7906
Cl5	3.7424	2.7232	1.8273	5.2606		2.3664	2.3664
H6	3.2055	2.1023	1.0868	4.7906	2.3664		1.7725
H7	3.2055	2.1023	1.0868	4.7906	2.3664	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.598	C2	C1	Cl4	179.917
C2	C3	Cl5	112.273	C2	C3	H6	111.708
C2	C3	H7	111.708	Cl5	C3	H6	105.771
Cl5	C3	H7	105.771	H6	C3	H7	109.265

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

using model chemistry: B3LYPultrafine/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	0.074
2	C	0.237
3	C	-0.413
4	Cl	-0.092
5	Cl	-0.217
6	H	0.206
7	H	0.206

	x	y	z	Total
	0.696	1.584	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	15.495	-0.216	0.000
y	-0.216	8.030	0.000
z	0.000	0.000	6.899

<r²>	304.636
(<r²>)^1/2	17.454

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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