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	hartrees
Energy at 0K	-1030.787166
Energy at 298.15K	-1030.788580
HF Energy	-1030.787166
Nuclear repulsion energy	211.284697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3017	2.98
2	A'	2387	2303	96.24
3	A'	1523	1469	2.44
4	A'	1278	1233	44.26
5	A'	1103	1064	10.51
6	A'	720	694	23.76
7	A'	589	568	79.91
8	A'	529	511	9.60
9	A'	313	302	1.76
10	A'	100	96	1.45
11	A"	3189	3078	0.00
12	A"	1229	1186	0.04
13	A"	894	863	1.96
14	A"	570	550	0.05
15	A"	204	197	7.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	0.240	0.000
C2	0.000	0.555	0.000
C3	-1.378	0.956	0.000
Cl4	2.809	-0.211	0.000
Cl5	-2.536	-0.583	0.000
H6	-1.663	1.501	0.899
H7	-1.663	1.501	-0.899

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2022	2.6376	1.7093	3.7876	3.2200	3.2200
C2	1.2022		1.4356	2.9115	2.7801	2.1142	2.1142
C3	2.6376	1.4356		4.3469	1.9266	1.0894	1.0894
Cl4	1.7093	2.9115	4.3469		5.3584	4.8721	4.8721
Cl5	3.7876	2.7801	1.9266	5.3584		2.4324	2.4324
H6	3.2200	2.1142	1.0894	4.8721	2.4324		1.7990
H7	3.2200	2.1142	1.0894	4.8721	2.4324	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.902	C2	C1	Cl4	179.824
C2	C3	Cl5	110.709	C2	C3	H6	112.999
C2	C3	H7	112.999	Cl5	C3	H6	104.033
Cl5	C3	H7	104.033	H6	C3	H7	111.314

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

using model chemistry: B3LYP/3-21G

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	-0.273
2	C	-0.065
3	C	-0.641
4	Cl	0.434
5	Cl	-0.034
6	H	0.289
7	H	0.289

	x	y	z	Total
	0.832	2.099	0.000	2.258
CHELPG
AIM
ESP

	x	y	z
x	12.486	-0.042	0.000
y	-0.042	4.753	0.000
z	0.000	0.000	2.921

<r²>	315.446
(<r²>)^1/2	17.761

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

using model chemistry: B3LYP/3-21G

States and conformations

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