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	hartrees
Energy at 0K	-1030.709692
Energy at 298.15K	-1030.711210
HF Energy	-1030.709692
Nuclear repulsion energy	212.523606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	1.71
2	A'	2438	2438	66.81
3	A'	1524	1524	5.39
4	A'	1316	1316	35.84
5	A'	1111	1111	8.40
6	A'	760	760	30.00
7	A'	631	631	58.17
8	A'	549	549	6.90
9	A'	327	327	1.07
10	A'	101	101	1.39
11	A"	3222	3222	0.47
12	A"	1258	1258	0.04
13	A"	911	911	2.09
14	A"	598	598	0.23
15	A"	207	207	7.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.155	0.225	0.000
C2	0.000	0.544	0.000
C3	-1.381	0.954	0.000
Cl4	2.797	-0.233	0.000
Cl5	-2.523	-0.552	0.000
H6	-1.646	1.510	0.898
H7	-1.646	1.510	-0.898

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1981	2.6389	1.7048	3.7594	3.2098	3.2098
C2	1.1981		1.4409	2.9029	2.7512	2.1093	2.1093
C3	2.6389	1.4409		4.3436	1.8899	1.0893	1.0893
Cl4	1.7048	2.9029	4.3436		5.3298	4.8564	4.8564
Cl5	3.7594	2.7512	1.8899	5.3298		2.4144	2.4144
H6	3.2098	2.1093	1.0893	4.8564	2.4144		1.7969
H7	3.2098	2.1093	1.0893	4.8564	2.4144	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.932	C2	C1	Cl4	179.856
C2	C3	Cl5	110.657	C2	C3	H6	112.208
C2	C3	H7	112.208	Cl5	C3	H6	105.077
Cl5	C3	H7	105.077	H6	C3	H7	111.140

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

using model chemistry: wB97X-D/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	-0.291
2	C	-0.076
3	C	-0.701
4	Cl	0.442
5	Cl	-0.003
6	H	0.315
7	H	0.315

	x	y	z	Total
	0.555	2.124	0.000	2.195
CHELPG
AIM
ESP

	x	y	z
x	11.711	-0.153	0.000
y	-0.153	4.661	0.000
z	0.000	0.000	2.901

<r²>	312.497
(<r²>)^1/2	17.678

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

using model chemistry: wB97X-D/3-21G

States and conformations

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