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	hartrees
Energy at 0K	-1035.859359
Energy at 298.15K	-1035.860422
HF Energy	-1035.859359
Nuclear repulsion energy	216.639962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2983	8.97
2	A'	2383	2275	91.40
3	A'	1496	1429	1.42
4	A'	1320	1260	62.30
5	A'	1147	1095	0.30
6	A'	729	696	77.40
7	A'	640	611	29.66
8	A'	420	401	0.99
9	A'	278	265	0.59
10	A'	95	91	1.09
11	A"	3179	3035	0.64
12	A"	1217	1162	0.14
13	A"	927	885	1.05
14	A"	319	305	0.38
15	A"	187	178	5.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.227	0.000
C2	0.000	0.510	0.000
C3	-1.400	0.867	0.000
Cl4	2.760	-0.163	0.000
Cl5	-2.484	-0.573	0.000
H6	-1.658	1.448	0.885
H7	-1.658	1.448	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2049	2.6495	1.6363	3.7423	3.2065	3.2065
C2	1.2049		1.4446	2.8412	2.7103	2.1011	2.1011
C3	2.6495	1.4446		4.2858	1.8026	1.0904	1.0904
Cl4	1.6363	2.8412	4.2858		5.2608	4.7860	4.7860
Cl5	3.7423	2.7103	1.8026	5.2608		2.3563	2.3563
H6	3.2065	2.1011	1.0904	4.7860	2.3563		1.7709
H7	3.2065	2.1011	1.0904	4.7860	2.3563	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.289	C2	C1	Cl4	179.782
C2	C3	Cl5	112.699	C2	C3	H6	111.185
C2	C3	H7	111.185	Cl5	C3	H6	106.463
Cl5	C3	H7	106.463	H6	C3	H7	108.582

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

using model chemistry: B1B95/6-31G**

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	-0.277
2	C	0.245
3	C	-0.549
4	Cl	0.131
5	Cl	-0.041
6	H	0.246
7	H	0.246

	x	y	z	Total
	0.635	1.669	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	12.612	-0.351	0.000
y	-0.351	5.266	0.000
z	0.000	0.000	3.917

<r²>	303.748
(<r²>)^1/2	17.428

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

using model chemistry: B1B95/6-31G**

States and conformations

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