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	hartrees
Energy at 0K	-1035.761029
Energy at 298.15K	-1035.761947
HF Energy	-1035.761029
Nuclear repulsion energy	214.147008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3002	2985	9.86
2	A'	2261	2249	108.14
3	A'	1430	1422	1.55
4	A'	1226	1219	66.25
5	A'	1097	1091	0.83
6	A'	633	630	71.12
7	A'	601	598	49.41
8	A'	400	398	5.07
9	A'	273	272	1.16
10	A'	90	89	1.05
11	A"	3049	3032	1.13
12	A"	1136	1130	0.11
13	A"	880	875	0.42
14	A"	314	312	0.04
15	A"	179	178	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	0.244	0.000
C2	0.000	0.535	0.000
C3	-1.401	0.886	0.000
Cl4	2.781	-0.146	0.000
Cl5	-2.504	-0.613	0.000
H6	-1.691	1.452	0.895
H7	-1.691	1.452	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2153	2.6596	1.6475	3.7822	3.2405	3.2405
C2	1.2153		1.4442	2.8629	2.7545	2.1215	2.1215
C3	2.6596	1.4442		4.3071	1.8609	1.0982	1.0982
Cl4	1.6475	2.8629	4.3071		5.3053	4.8319	4.8319
Cl5	3.7822	2.7545	1.8609	5.3053		2.3931	2.3931
H6	3.2405	2.1215	1.0982	4.8319	2.3931		1.7908
H7	3.2405	2.1215	1.0982	4.8319	2.3931	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.790	C2	C1	Cl4	179.828
C2	C3	Cl5	112.287	C2	C3	H6	112.398
C2	C3	H7	112.398	Cl5	C3	H6	105.003
Cl5	C3	H7	105.003	H6	C3	H7	109.241

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.104
2	C	0.284
3	C	-0.314
4	Cl	-0.030
5	Cl	-0.164
6	H	0.164
7	H	0.164

	x	y	z	Total
	0.914	1.634	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	14.673	-0.256	0.000
y	-0.256	6.309	0.000
z	0.000	0.000	5.002

<r²>	308.950
(<r²>)^1/2	17.577

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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