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	hartrees
Energy at 0K	-1033.779758
Energy at 298.15K	-1033.781242
HF Energy	-1033.779758
Nuclear repulsion energy	217.829540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2950	8.92
2	A'	2532	2301	60.42
3	A'	1603	1456	1.64
4	A'	1420	1290	65.69
5	A'	1164	1057	0.99
6	A'	795	722	69.21
7	A'	677	615	25.79
8	A'	518	470	0.64
9	A'	324	295	1.35
10	A'	105	96	1.13
11	A"	3300	2998	0.13
12	A"	1308	1188	0.41
13	A"	1009	916	0.00
14	A"	468	425	0.06
15	A"	202	184	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	0.247	0.000
C2	0.000	0.502	0.000
C3	-1.417	0.842	0.000
Cl4	2.749	-0.114	0.000
Cl5	-2.458	-0.613	0.000
H6	-1.673	1.409	0.878
H7	-1.673	1.409	-0.878

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1768	2.6340	1.6408	3.7078	3.1754	3.1754
C2	1.1768		1.4573	2.8177	2.6992	2.0956	2.0956
C3	2.6340	1.4573		4.2749	1.7891	1.0761	1.0761
Cl4	1.6408	2.8177	4.2749		5.2312	4.7588	4.7588
Cl5	3.7078	2.6992	1.7891	5.2312		2.3404	2.3404
H6	3.1754	2.0956	1.0761	4.7588	2.3404		1.7565
H7	3.1754	2.0956	1.0761	4.7588	2.3404	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.053	C2	C1	Cl4	179.835
C2	C3	Cl5	112.086	C2	C3	H6	110.720
C2	C3	H7	110.720	Cl5	C3	H6	106.880
Cl5	C3	H7	106.880	H6	C3	H7	109.395

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

using model chemistry: HF/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	-0.149
2	C	0.206
3	C	-0.303
4	Cl	-0.154
5	Cl	-0.236
6	H	0.319
7	H	0.319

	x	y	z	Total
	0.293	1.699	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	13.489	-0.075	0.000
y	-0.075	7.569	0.000
z	0.000	0.000	6.562

<r²>	301.352
(<r²>)^1/2	17.359

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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