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	hartrees
Energy at 0K	-1035.286202
Energy at 298.15K	-1035.286994
HF Energy	-1035.286202
Nuclear repulsion energy	214.570017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	2981	8.36
2	A'	2267	2241	119.07
3	A'	1419	1403	2.40
4	A'	1247	1232	62.18
5	A'	1112	1100	0.64
6	A'	663	655	94.93
7	A'	613	606	32.60
8	A'	377	372	2.95
9	A'	248	245	0.95
10	A'	89	88	1.33
11	A"	3068	3033	0.05
12	A"	1147	1134	0.23
13	A"	880	870	0.92
14	A"	245	242	0.15
15	A"	177	175	8.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	0.232	0.000
C2	0.000	0.529	0.000
C3	-1.402	0.883	0.000
Cl4	2.780	-0.171	0.000
Cl5	-2.507	-0.581	0.000
H6	-1.672	1.464	0.896
H7	-1.672	1.464	-0.896

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2222	2.6686	1.6449	3.7815	3.2383	3.2383
C2	1.2222		1.4465	2.8671	2.7418	2.1150	2.1150
C3	2.6686	1.4465		4.3136	1.8345	1.1010	1.1010
Cl4	1.6449	2.8671	4.3136		5.3035	4.8271	4.8271
Cl5	3.7815	2.7418	1.8345	5.3035		2.3837	2.3837
H6	3.2383	2.1150	1.1010	4.8271	2.3837		1.7912
H7	3.2383	2.1150	1.1010	4.8271	2.3837	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.831	C2	C1	Cl4	179.821
C2	C3	Cl5	112.843	C2	C3	H6	111.525
C2	C3	H7	111.525	Cl5	C3	H6	105.870
Cl5	C3	H7	105.870	H6	C3	H7	108.871

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.435
2	C	0.218
3	C	-0.662
4	Cl	0.401
5	Cl	-0.002
6	H	0.240
7	H	0.240

	x	y	z	Total
	0.930	1.641	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	15.241	-0.485	0.000
y	-0.485	6.623	0.000
z	0.000	0.000	5.331

<r²>	309.129
(<r²>)^1/2	17.582

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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