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	hartrees
Energy at 0K	-1035.913447
Energy at 298.15K	-1035.914444
HF Energy	-1035.913447
Nuclear repulsion energy	215.535168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2984	12.33
2	A'	2342	2263	107.57
3	A'	1484	1434	2.26
4	A'	1308	1264	63.68
5	A'	1123	1085	0.41
6	A'	677	654	84.56
7	A'	622	601	37.56
8	A'	409	395	2.27
9	A'	279	270	1.34
10	A'	91	88	1.18
11	A"	3137	3031	1.71
12	A"	1212	1171	0.95
13	A"	919	888	1.30
14	A"	313	303	0.00
15	A"	179	173	8.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.243	0.000
C2	0.000	0.518	0.000
C3	-1.400	0.869	0.000
Cl4	2.770	-0.141	0.000
Cl5	-2.492	-0.604	0.000
H6	-1.671	1.439	0.888
H7	-1.671	1.439	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2013	2.6445	1.6461	3.7586	3.2076	3.2076
C2	1.2013		1.4432	2.8474	2.7330	2.1048	2.1048
C3	2.6445	1.4432		4.2905	1.8339	1.0892	1.0892
Cl4	1.6461	2.8474	4.2905		5.2828	4.7970	4.7970
Cl5	3.7586	2.7330	1.8339	5.2828		2.3738	2.3738
H6	3.2076	2.1048	1.0892	4.7970	2.3738		1.7753
H7	3.2076	2.1048	1.0892	4.7970	2.3738	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.102	C2	C1	Cl4	179.697
C2	C3	Cl5	112.468	C2	C3	H6	111.672
C2	C3	H7	111.672	Cl5	C3	H6	105.761
Cl5	C3	H7	105.761	H6	C3	H7	109.161

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

using model chemistry: B3LYP/6-311G*

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	-0.276
2	C	0.456
3	C	-0.640
4	Cl	-0.043
5	Cl	-0.070
6	H	0.287
7	H	0.287

	x	y	z	Total
	0.803	1.750	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	13.623	-0.129	0.000
y	-0.129	5.650	0.000
z	0.000	0.000	3.957

<r²>	306.770
(<r²>)^1/2	17.515

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

using model chemistry: B3LYP/6-311G*

States and conformations

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