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	hartrees
Energy at 0K	-1035.889923
Energy at 298.15K	-1035.890807
HF Energy	-1035.889923
Nuclear repulsion energy	214.777860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2993	7.02
2	A'	2335	2266	98.55
3	A'	1445	1402	2.26
4	A'	1257	1220	54.54
5	A'	1120	1087	0.46
6	A'	675	655	84.52
7	A'	617	599	25.68
8	A'	378	367	1.62
9	A'	267	259	0.92
10	A'	80	77	1.18
11	A"	3142	3049	0.00
12	A"	1165	1130	0.21
13	A"	898	871	0.18
14	A"	287	278	0.03
15	A"	170	165	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.229	0.000
C2	0.000	0.529	0.000
C3	-1.402	0.896	0.000
Cl4	2.777	-0.182	0.000
Cl5	-2.500	-0.574	0.000
H6	-1.669	1.468	0.895
H7	-1.669	1.468	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2123	2.6620	1.6539	3.7609	3.2280	3.2280
C2	1.2123		1.4496	2.8662	2.7324	2.1134	2.1134
C3	2.6620	1.4496		4.3158	1.8344	1.0952	1.0952
Cl4	1.6539	2.8662	4.3158		5.2909	4.8252	4.8252
Cl5	3.7609	2.7324	1.8344	5.2909		2.3795	2.3795
H6	3.2280	2.1134	1.0952	4.8252	2.3795		1.7905
H7	3.2280	2.1134	1.0952	4.8252	2.3795	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.704	C2	C1	Cl4	179.982
C2	C3	Cl5	112.088	C2	C3	H6	111.539
C2	C3	H7	111.539	Cl5	C3	H6	105.856
Cl5	C3	H7	105.856	H6	C3	H7	109.659

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.503
2	C	0.517
3	C	0.293
4	Cl	-0.061
5	Cl	-0.071
6	H	-0.088
7	H	-0.088

	x	y	z	Total
	0.719	1.606	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	15.468	-0.304	0.000
y	-0.304	7.897	0.000
z	0.000	0.000	6.707

<r²>	308.108
(<r²>)^1/2	17.553

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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