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	hartrees
Energy at 0K	-47.832504
Energy at 298.15K	-47.833142
HF Energy	-47.832504
Nuclear repulsion energy	66.017469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3018	18.89
2	A'	2324	2251	109.50
3	A'	1477	1431	3.29
4	A'	1279	1238	54.55
5	A'	1099	1065	9.85
6	A'	629	609	76.02
7	A'	578	560	42.77
8	A'	355	344	6.14
9	A'	235	228	4.25
10	A'	83	80	1.17
11	A"	3195	3094	3.45
12	A"	1166	1129	0.13
13	A"	908	879	3.58
14	A"	207	201	3.24
15	A"	167	161	8.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.205	0.231	0.000
C2	0.000	0.559	0.000
C3	-1.417	0.966	0.000
Cl4	2.863	-0.243	0.000
Cl5	-2.589	-0.556	0.000
H6	-1.690	1.524	0.905
H7	-1.690	1.524	-0.905

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2492	2.7231	1.7239	3.8756	3.2972	3.2972
C2	1.2492		1.4740	2.9730	2.8191	2.1459	2.1459
C3	2.7231	1.4740		4.4470	1.9211	1.0974	1.0974
Cl4	1.7239	2.9730	4.4470		5.4611	4.9666	4.9666
Cl5	3.8756	2.8191	1.9211	5.4611		2.4396	2.4396
H6	3.2972	2.1459	1.0974	4.9666	2.4396		1.8094
H7	3.2972	2.1459	1.0974	4.9666	2.4396	1.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.171	C2	C1	Cl4	179.227
C2	C3	Cl5	111.589	C2	C3	H6	112.313
C2	C3	H7	112.313	Cl5	C3	H6	104.513
Cl5	C3	H7	104.513	H6	C3	H7	111.060

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

using model chemistry: B3LYP/CEP-31G

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	-0.344
2	C	-0.122
3	C	-0.132
4	Cl	0.240
5	Cl	-0.079
6	H	0.218
7	H	0.218

	x	y	z	Total
	0.771	2.116	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	13.659	-0.175	0.000
y	-0.175	5.155	0.000
z	0.000	0.000	2.852

<r²>	163.704
(<r²>)^1/2	12.795

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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