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	hartrees
Energy at 0K	-47.851582
Energy at 298.15K	-47.852372
HF Energy	-47.851582
Nuclear repulsion energy	66.572850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	2996	15.94
2	A'	2299	2241	106.12
3	A'	1483	1446	3.08
4	A'	1283	1250	53.73
5	A'	1096	1068	9.16
6	A'	638	622	66.71
7	A'	582	567	45.48
8	A'	382	372	6.26
9	A'	229	223	3.02
10	A'	93	90	1.33
11	A"	3151	3070	3.24
12	A"	1181	1151	0.28
13	A"	914	890	1.10
14	A"	256	249	0.40
15	A"	168	164	9.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.252	0.000
C2	0.000	0.557	0.000
C3	-1.409	0.939	0.000
Cl4	2.841	-0.199	0.000
Cl5	-2.562	-0.593	0.000
H6	-1.692	1.492	0.898
H7	-1.692	1.492	-0.898

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2208	2.6805	1.7198	3.8386	3.2564	3.2564
C2	1.2208		1.4597	2.9405	2.8088	2.1314	2.1314
C3	2.6805	1.4597		4.4003	1.9183	1.0916	1.0916
Cl4	1.7198	2.9405	4.4003		5.4182	4.9214	4.9214
Cl5	3.8386	2.8088	1.9183	5.4182		2.4313	2.4313
H6	3.2564	2.1314	1.0916	4.9214	2.4313		1.7956
H7	3.2564	2.1314	1.0916	4.9214	2.4313	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.313	C2	C1	Cl4	179.275
C2	C3	Cl5	111.791	C2	C3	H6	112.517
C2	C3	H7	112.517	Cl5	C3	H6	104.379
Cl5	C3	H7	104.379	H6	C3	H7	110.670

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

using model chemistry: B3LYP/CEP-121G

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	-0.720
2	C	0.619
3	C	-0.718
4	Cl	0.379
5	Cl	-0.015
6	H	0.228
7	H	0.228

	x	y	z	Total
	0.792	2.048	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	13.678	-0.134	0.000
y	-0.134	5.640	0.000
z	0.000	0.000	3.679

<r²>	161.324
(<r²>)^1/2	12.701

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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