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	hartrees
Energy at 0K	-1030.674315
Energy at 298.15K	-1030.675835
HF Energy	-1030.674315
Nuclear repulsion energy	212.480061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3033	1.31
2	A'	2415	2315	70.04
3	A'	1527	1464	3.87
4	A'	1321	1267	36.51
5	A'	1112	1066	7.50
6	A'	764	732	31.06
7	A'	632	606	52.29
8	A'	547	525	6.30
9	A'	322	308	1.01
10	A'	94	90	1.43
11	A"	3228	3094	0.81
12	A"	1260	1208	0.01
13	A"	915	877	1.59
14	A"	602	577	0.32
15	A"	218	209	7.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.156	0.224	0.000
C2	0.000	0.544	0.000
C3	-1.384	0.956	0.000
Cl4	2.797	-0.237	0.000
Cl5	-2.523	-0.549	0.000
H6	-1.648	1.513	0.898
H7	-1.648	1.513	-0.898

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1991	2.6435	1.7052	3.7591	3.2135	3.2135
C2	1.1991		1.4444	2.9043	2.7496	2.1120	2.1120
C3	2.6435	1.4444		4.3486	1.8875	1.0888	1.0888
Cl4	1.7052	2.9043	4.3486		5.3296	4.8608	4.8608
Cl5	3.7591	2.7496	1.8875	5.3296		2.4135	2.4135
H6	3.2135	2.1120	1.0888	4.8608	2.4135		1.7958
H7	3.2135	2.1120	1.0888	4.8608	2.4135	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.872	C2	C1	Cl4	179.776
C2	C3	Cl5	110.514	C2	C3	H6	112.197
C2	C3	H7	112.197	Cl5	C3	H6	105.186
Cl5	C3	H7	105.186	H6	C3	H7	111.100

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

using model chemistry: M06-2X/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	-0.299
2	C	-0.109
3	C	-0.645
4	Cl	0.449
5	Cl	-0.001
6	H	0.302
7	H	0.302

	x	y	z	Total
	0.516	2.089	0.000	2.152
CHELPG
AIM
ESP

	x	y	z
x	11.721	-0.127	0.000
y	-0.127	4.700	0.000
z	0.000	0.000	2.906

<r²>	312.737
(<r²>)^1/2	17.684

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

using model chemistry: M06-2X/3-21G

States and conformations

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