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	hartrees
Energy at 0K	-1033.752552
Energy at 298.15K	-1033.754037
HF Energy	-1033.752552
Nuclear repulsion energy	217.839761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	2945	10.11
2	A'	2536	2298	59.55
3	A'	1604	1453	1.53
4	A'	1421	1288	64.89
5	A'	1164	1055	0.87
6	A'	796	722	70.44
7	A'	678	615	26.27
8	A'	520	471	0.47
9	A'	325	295	1.25
10	A'	106	96	1.12
11	A"	3302	2993	0.48
12	A"	1309	1187	0.56
13	A"	1008	914	0.01
14	A"	471	427	0.20
15	A"	203	184	7.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.150	0.246	0.000
C2	0.000	0.501	0.000
C3	-1.418	0.841	0.000
Cl4	2.750	-0.114	0.000
Cl5	-2.458	-0.612	0.000
H6	-1.672	1.409	0.878
H7	-1.672	1.409	-0.878

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1780	2.6358	1.6396	3.7090	3.1767	3.1767
C2	1.1780		1.4578	2.8177	2.6989	2.0960	2.0960
C3	2.6358	1.4578		4.2754	1.7877	1.0767	1.0767
Cl4	1.6396	2.8177	4.2754		5.2318	4.7589	4.7589
Cl5	3.7090	2.6989	1.7877	5.2318		2.3401	2.3401
H6	3.1767	2.0960	1.0767	4.7589	2.3401		1.7569
H7	3.1767	2.0960	1.0767	4.7589	2.3401	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.046	C2	C1	Cl4	179.847
C2	C3	Cl5	112.122	C2	C3	H6	110.677
C2	C3	H7	110.677	Cl5	C3	H6	106.930
Cl5	C3	H7	106.930	H6	C3	H7	109.348

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

using model chemistry: HF/Def2TZVPP

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	0.087
2	C	-0.143
3	C	-0.068
4	Cl	0.046
5	Cl	-0.146
6	H	0.112
7	H	0.112

	x	y	z	Total
	0.301	1.696	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	12.618	-0.084	0.000
y	-0.084	6.585	0.000
z	0.000	0.000	5.410

<r²>	301.293
(<r²>)^1/2	17.358

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

using model chemistry: HF/Def2TZVPP

States and conformations

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